Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational2.48kJ mol-1
Vibrational8.84kJ mol-1
Total (Trans. + Rot. + Vib.)17.52kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational8.31J mol-1 K-1
Vibrational0.34J mol-1 K-1
Total (Trans. + Rot. + Vib.)29.44J mol-1 K-1
Entropy
PropertyValueUnit
Translational134.72J mol-1 K-1
Rotational35.31J mol-1 K-1
Vibrational0.06J mol-1 K-1
Total (Trans. + Rot. + Vib.)170.08J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation173.76kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 1475.66 cm-1 View

Calculation failed

INPUT FOR ISOTROPIC DIELECTRICS
-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
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ATOM COORDINATES RADIUS
1 -0.7840 0.1134 -1.7891 0.0000
2 -0.0117 1.4451 -1.8368 1.2000
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Jan 2 01:12:38 2018