Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational17.84kJ mol-1
Total (Trans. + Rot. + Vib.)27.76kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational9.24J mol-1 K-1
Total (Trans. + Rot. + Vib.)42.50J mol-1 K-1
Entropy
PropertyValueUnit
Translational160.21J mol-1 K-1
Rotational96.85J mol-1 K-1
Vibrational9.98J mol-1 K-1
Total (Trans. + Rot. + Vib.)267.04J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation-671.64kJ mol-1

Molecular Orbitals


Calculation failed

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EPS= 78.39
INPUT FOR CAVITY DEFINITION
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ATOM COORDINATES RADIUS
1 -0.7131 0.1022 -1.7481 0.0000
2 -1.4375 -0.9472 -2.9646 1.3500
3 -1.2913 1.7549 -1.9491 1.3500
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Oct 18 02:52:15 2018