Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational90.70kJ mol-1
Total (Trans. + Rot. + Vib.)100.62kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational18.17J mol-1 K-1
Total (Trans. + Rot. + Vib.)51.43J mol-1 K-1
Entropy
PropertyValueUnit
Translational147.32J mol-1 K-1
Rotational78.68J mol-1 K-1
Vibrational10.10J mol-1 K-1
Total (Trans. + Rot. + Vib.)236.10J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation107.01kJ mol-1

Vibrational Frequencies


Vibration
Vectors
Balls

Calculation failed


INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS
1 -0.8370 0.1253 -1.7945 1.7000
2 1.0884 0.1176 -1.8586 0.0000
3 -1.2666 -0.5042 -2.5810 1.2000
4 -1.2432 1.1339 -1.9257 1.2000
5 -1.2065 -0.2530 -0.8355 1.2000
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Apr 6 21:17:26 2017