NAME

       obthermo — extract the thermochemistry for a molecule

SYNOPSIS

       obthermo [options] filename

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.

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)

SEE ALSO

       obabel(1).

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

AUTHORS

       Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris  Morley,
       Michael Banck, and innumerable others who have contributed fixes and additions.  For more contributors to
       Open Babel, see <http://openbabel.org/wiki/THANKS>

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 3.1                                    Oct 10, 2019                                       obthermo(1)