# thermodynamics

Compute thermodynamic quantities using ideal gas approximation. This command can appear in the global context.

### Options

load

Name of result set from which to load the vibrational frequencies from a previous hessian calculation.

• The type is string
• There is no default value.
name

Specify the name of a set of results.

This option is deprecated.

• The type is string
• There is no default value.
pressure

Specify the pressure for thermodynamic analysis.

• The type is quantity
• The default is 1 atm
• The value must be nonnegative
print_level

Print level.

• The type is int
• There is no default value.
• The value must be one of:
• -2 - No output
• -1 - Minimum output
• 0 - Output that doesn't scale with system size
• 1 - Output that scales linearly with system size
• 2 - (Debugging) output that scales quadratically with system size
• 3 - (Debugging) output that scales cubically with system size
symmetry_number

Specify the rotational symmetry number for the given molecular structure. For a non-symmetric molecule, the symmetry number is one, which is the default; For a symmetric molecule, the symmetry number can be determined based on its point group. See Table II of this website for a nice summary of the symmetry numbers for common point groups observed in chemistry.

• The type is int
• The default is 1
• The value must be positive
temperature

Specify the temperature for thermodynamic analysis.

• The type is quantity
• The default is 300 kelvin
• The value must be nonnegative