GENERAL INFO

Title: /vacuum/complexes ohmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1340.52329933 Eh
Zero-point correction 0.042009 Eh
Thermal correction to Energy 0.050749 Eh
Thermal correction to Enthalpy 0.051694 Eh
Thermal correction to Gibbs Free Energy 0.007479 Eh
Sum of electronic and zero-point Energies -1340.481291 Eh
Sum of electronic and thermal Energies -1340.472550 Eh
Sum of electronic and thermal Enthalpies -1340.471606 Eh
Sum of electronic and thermal Free Energies -1340.515821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3663 0.0003 0.0279 1.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0062 -77.1054 -64.3629 -0.0014 3.5949 -0.0070

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