GENERAL INFO

Title: /vacuum/complexes fenilomemosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 10 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: -1610.84935558 Eh
Zero-point correction 0.151295 Eh
Thermal correction to Energy 0.166593 Eh
Thermal correction to Enthalpy 0.167537 Eh
Thermal correction to Gibbs Free Energy 0.105634 Eh
Sum of electronic and zero-point Energies -1610.698061 Eh
Sum of electronic and thermal Energies -1610.682762 Eh
Sum of electronic and thermal Enthalpies -1610.681818 Eh
Sum of electronic and thermal Free Energies -1610.743721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6071 0.8961 0.2197 3.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3859 -107.8160 -121.3011 7.9031 0.3237 0.1595

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