Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational2.48kJ mol-1
Vibrational3.74kJ mol-1
Total (Trans. + Rot. + Vib.)12.42kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational8.31J mol-1 K-1
Vibrational4.86J mol-1 K-1
Total (Trans. + Rot. + Vib.)33.96J mol-1 K-1
Entropy
PropertyValueUnit
Translational144.81J mol-1 K-1
Rotational49.08J mol-1 K-1
Vibrational2.37J mol-1 K-1
Total (Trans. + Rot. + Vib.)196.26J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation571.46kJ mol-1

Molecular Orbitals


Calculation failed

INPUT FOR ISOTROPIC DIELECTRICS
-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS
1 -1.0409 0.2195 -2.1090 0.0000
2 0.9776 -0.4410 -1.5160 0.0000
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Apr 2 22:38:49 2017