Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational0.00kJ mol-1
Vibrational0.00kJ mol-1
Total (Trans. + Rot. + Vib.)6.20kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational0.00J mol-1 K-1
Vibrational0.00J mol-1 K-1
Total (Trans. + Rot. + Vib.)20.79J mol-1 K-1
Entropy
PropertyValueUnit
Translational154.74J mol-1 K-1
Rotational0.00J mol-1 K-1
Vibrational0.00J mol-1 K-1
Total (Trans. + Rot. + Vib.)154.74J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation178.07kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls

Calculation failed


INPUT FOR ISOTROPIC DIELECTRICS
-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS
1 1.0571 0.0397 0.0719 0.0000
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Sep 13 19:37:34 2018