obthermo(1)              General Commands Manual (urm)             obthermo(1)

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                 October 10, 2019                 Open Babel 3.1