Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational2.48kJ mol-1
Vibrational5.99kJ mol-1
Total (Trans. + Rot. + Vib.)14.66kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational8.31J mol-1 K-1
Vibrational1.66J mol-1 K-1
Total (Trans. + Rot. + Vib.)30.76J mol-1 K-1
Entropy
PropertyValueUnit
Translational149.39J mol-1 K-1
Rotational50.43J mol-1 K-1
Vibrational0.42J mol-1 K-1
Total (Trans. + Rot. + Vib.)200.24J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation-282.90kJ mol-1

Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 983.50 cm-1 View

Calculation failed

INPUT FOR ISOTROPIC DIELECTRICS
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EPS= 78.39
INPUT FOR CAVITY DEFINITION
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ATOM COORDINATES RADIUS EPS
1 -0.8151 0.1338 -1.7551 0.0000 78.3900
2 0.7620 0.0066 -1.8686 1.3500 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Dec 2 04:48:03 2020