Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational2.48kJ mol-1
Vibrational21.02kJ mol-1
Total (Trans. + Rot. + Vib.)29.70kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational8.31J mol-1 K-1
Vibrational16.95J mol-1 K-1
Total (Trans. + Rot. + Vib.)46.05J mol-1 K-1
Entropy
PropertyValueUnit
Translational156.77J mol-1 K-1
Rotational65.04J mol-1 K-1
Vibrational12.94J mol-1 K-1
Total (Trans. + Rot. + Vib.)234.74J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation-782.99kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls

Calculation failed

-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS
1 -0.4122 -0.0577 -1.3723 0.0000
2 0.7078 0.2726 -2.1484 1.3500
3 -1.5322 -0.3880 -0.5962 1.3500
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Apr 20 15:25:46 2018