GENERAL INFO

Title: /vacuum/complexes nh2mosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 Mo 1 N 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: -1320.64382899 Eh
Zero-point correction 0.053663 Eh
Thermal correction to Energy 0.063251 Eh
Thermal correction to Enthalpy 0.064196 Eh
Thermal correction to Gibbs Free Energy 0.017690 Eh
Sum of electronic and zero-point Energies -1320.590166 Eh
Sum of electronic and thermal Energies -1320.580578 Eh
Sum of electronic and thermal Enthalpies -1320.579633 Eh
Sum of electronic and thermal Free Energies -1320.626139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7533 1.1163 1.7241 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7900 -75.3797 -60.9846 1.3850 -0.4038 0.4154

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