OBTHERMO(1)              General Commands Manual (urm)             OBTHERMO(1)

نام (NAME)
     obthermo – extract the thermochemistry for a molecule

خلاصه دستور (SYNOPSIS)
     obthermo [OPTIONS] filename

توضیحات (DESCRIPTION)
     The obthermo tool can be used to extract the thermochemistry, e.g.
     enthalpy and Gibbs energy of formation, and the standard entropy from
     e.g. a Gaussian calculation.

گزینه‌ها (OPTIONS)
     --symm N
           override symmetry number used in input file

     --nrot N
           number of rotatable bonds for conformational entropy

     --dbdt x
           temperature derivative of second virial coefficient for cp
           calculation

     --kj  output kJ/mol related units (default kcal/mol)

همچنین ببینید (SEE ALSO)
     obabel(1).

     The web pages for Open Babel can be found at: <https://openbabel.org/>

نویسندگان (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.  For more contributors to Open
     Babel, see <https://openbabel.org/docs/Introduction/thanks.html>

حق نشر (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.

Open Babel 3.2                   May 26, 2026                   Open Babel 3.2