GENERAL INFO

Title: /vacuum/complexes omemosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 6 Mo 1 O 1 S 3
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1379.83460683 Eh
Zero-point correction 0.070868 Eh
Thermal correction to Energy 0.081351 Eh
Thermal correction to Enthalpy 0.082295 Eh
Thermal correction to Gibbs Free Energy 0.033476 Eh
Sum of electronic and zero-point Energies -1379.763739 Eh
Sum of electronic and thermal Energies -1379.753256 Eh
Sum of electronic and thermal Enthalpies -1379.752312 Eh
Sum of electronic and thermal Free Energies -1379.801131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8710 0.0445 0.0008 1.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0079 -74.2560 -83.8232 4.7268 0.0093 0.0159

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