GENERAL INFO

Title: /vacuum/complexes tiofenomosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 Mo 1 S 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1817.42328319 Eh
Zero-point correction 0.096546 Eh
Thermal correction to Energy 0.109578 Eh
Thermal correction to Enthalpy 0.110522 Eh
Thermal correction to Gibbs Free Energy 0.054026 Eh
Sum of electronic and zero-point Energies -1817.326737 Eh
Sum of electronic and thermal Energies -1817.313705 Eh
Sum of electronic and thermal Enthalpies -1817.312761 Eh
Sum of electronic and thermal Free Energies -1817.369257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9572 -0.3924 1.7262 3.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4070 -80.8692 -92.1930 0.1496 1.2255 1.9040

Report data Creative Commons License
This HTML file Creative Commons License