GENERAL INFO

Title: /vacuum/complexes comosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Mo 1 O 1 S 3
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1377.72376446 Eh
Zero-point correction 0.036573 Eh
Thermal correction to Energy 0.046270 Eh
Thermal correction to Enthalpy 0.047215 Eh
Thermal correction to Gibbs Free Energy -0.000113 Eh
Sum of electronic and zero-point Energies -1377.687192 Eh
Sum of electronic and thermal Energies -1377.677494 Eh
Sum of electronic and thermal Enthalpies -1377.676550 Eh
Sum of electronic and thermal Free Energies -1377.723878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.7035 -1.7440 3.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9180 -62.0166 -57.1253 0.0000 -0.0002 3.2684

Report data Creative Commons License
This HTML file Creative Commons License