Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational29.46kJ mol-1
Total (Trans. + Rot. + Vib.)39.38kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational55.33J mol-1 K-1
Total (Trans. + Rot. + Vib.)88.58J mol-1 K-1
Entropy
PropertyValueUnit
Translational154.77J mol-1 K-1
Rotational99.67J mol-1 K-1
Vibrational48.52J mol-1 K-1
Total (Trans. + Rot. + Vib.)302.96J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation334.52kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls

Calculation failed


INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.7038 0.0711 -1.8046 1.7000 78.3900
2 -1.2732 1.7197 -2.2377 0.0000 78.3900
3 -2.1052 -0.9297 -1.2925 0.0000 78.3900
4 0.4784 0.1805 -0.4557 0.0000 78.3900
5 0.0847 -0.6850 -3.2318 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri May 30 09:29:15 2025