Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational2.48kJ mol-1
Vibrational12.00kJ mol-1
Total (Trans. + Rot. + Vib.)20.68kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational8.31J mol-1 K-1
Vibrational27.32J mol-1 K-1
Total (Trans. + Rot. + Vib.)56.43J mol-1 K-1
Entropy
PropertyValueUnit
Translational156.50J mol-1 K-1
Rotational62.42J mol-1 K-1
Vibrational42.28J mol-1 K-1
Total (Trans. + Rot. + Vib.)261.19J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation-15.99kJ mol-1

Calculation failed

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EPS= 78.39
INPUT FOR CAVITY DEFINITION
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ATOM COORDINATES RADIUS
1 -0.8157 0.1117 -2.2752 1.8500
2 0.1991 -1.5771 -2.2995 0.0000
3 -1.8307 1.8005 -2.2540 0.0000
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Sep 17 07:52:22 2018