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Influence of interactions between internal motions in a molecule on thermodynamic functions in a gas phase

Free energy and entropy have been calculated for the H81Br, D115In and C34S molecules assuming different models of internal motions of atoms in a molecule. It has been shown that, (a) the structures of D115In and C34S described by the rigid model are thermodynamically more stable than those described by the soft model and (b) for the H81Br molecule in temperatures below 300 K the rigid model is more thermodynamically preferred then the soft one, but above this temperature the second model is preferable.