JTHERMODYNAMICS has modes of computing thermodynamics:
Thermo: compute the thermodynamics of a single molecule
ThermoSet: Compute the thermodynamics of a set of molecules
ThermoCompare: Compare the thermodynamics of difference sources/methods
These commands have a common set of parameters:
method (default=THERGAS): This is the method used to compute the thermodynamics of the molecule. Three methods are available, THERGAS, THERM and BensonRadical.
molform (default=NANCY) This is the form of molecular input. The choices for line text form are: NANCY, SMILES and INCHI.
moldescription (default="ch3ch2ch2ch2(.)"): This defines the molecule according to molform
molname (default="1-butyl"): This is the text name of the molecule
OutputFormat: (default=Standard): This is how the thermodynamics is to be reported. The choices are: Standard, html, wiki, cvs and readable.
OutputDetail: (default=detailed): This is how much information should be reported. The choices are detailed, total, summary and short
OutputFile: (default=null): This is the name of the file to output to. If null, then the output goes to standard output (the terminal).
File: (default=Reference.txt) The name of the file to use. The use of the file depends on the computation.