GENERAL INFO

Title: /vacuum/complexes ph3mosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 Mo 1 P 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1607.55898449 Eh
Zero-point correction 0.056414 Eh
Thermal correction to Energy 0.066974 Eh
Thermal correction to Enthalpy 0.067918 Eh
Thermal correction to Gibbs Free Energy 0.018637 Eh
Sum of electronic and zero-point Energies -1607.502570 Eh
Sum of electronic and thermal Energies -1607.492011 Eh
Sum of electronic and thermal Enthalpies -1607.491066 Eh
Sum of electronic and thermal Free Energies -1607.540347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.8582 -3.0869 3.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2624 -53.8998 -62.1826 -0.0057 0.0014 -0.9466

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