OBTHERMO(1)

💖 OBTHERMO(1) — the user's reference manual, but make it cute ✨

okay so bestie, welcome to obthermo 💅 this is the obthermo(1) page from the User's Reference Manual and we're gonna get you fluent, no cap.

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🌸 NAME 🌸

obthermo — extract the thermochemistry for a molecule 🧪🔥

like, literally pull the thermochemistry out. that's the whole vibe.

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🦋 SYNOPSIS 🦋

obthermo [OPTIONS] filename

one filename, some [OPTIONS], and you're off 🫶

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✨ DESCRIPTION ✨

so the obthermo tool can be used to extract the thermochemistry — think enthalpy and Gibbs energy of formation, plus the standard entropy — from, like, a Gaussian calculation. 👑

that's it, that's the main character energy. it takes your calculation and gives you the thermochem deets. iykyk 💜

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🎀 OPTIONS 🎀

• --symm N — overrides the symmetry number that's used in the input file. you're the boss of the symmetry number now, not the file 💅
• --nrot N — the number of rotatable bonds, for conformational entropy. count 'em and pass 'em in 🌀
• --dbdt x — the temperature derivative of the second virial coefficient, for the cp calculation. yes bestie, that's a whole mouthful, but it's exactly what it says 🍓
• --kj — output kJ/mol related units instead of the default kcal/mol ⚖️ the default is kcal/mol, so flip this flag if kilojoules are more your vibe.

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🌈 SEE ALSO 🌈

• obabel(1) — the other icon in the family 🫶

the web pages for Open Babel can be found at: <https://openbabel.org/> — go browse, it's giving resources 💖

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👑 AUTHORS 👑

Open Babel is developed by a cast of many, including current maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. not me being obsessed with a whole cast of contributors 😭

for more contributors to Open Babel, see: <https://openbabel.org/docs/Introduction/thanks.html> — go give them their flowers 🌸

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💀 COPYRIGHT 💀

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.

Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and other contributors.

this program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License. 📜

this program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

fr fr, that warranty disclaimer is not a joke — no promises, no guarantees, that's the deal 💀 read the GNU General Public License for the full tea.

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and that's the page, bestie 🎀 stay thermochemically iconic ✨ this was Open Babel 3.2, dated May 26, 2026 — mwah, see you in the next manpage 💖💅🦋