GENERAL INFO

Title: /vacuum/complexes sih3-mosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 Mo 1 Si 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: -1555.94352987 Eh
Zero-point correction 0.052429 Eh
Thermal correction to Energy 0.063131 Eh
Thermal correction to Enthalpy 0.064076 Eh
Thermal correction to Gibbs Free Energy 0.014817 Eh
Sum of electronic and zero-point Energies -1555.891101 Eh
Sum of electronic and thermal Energies -1555.880398 Eh
Sum of electronic and thermal Enthalpies -1555.879454 Eh
Sum of electronic and thermal Free Energies -1555.928713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8262 -1.0466 0.0000 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6097 -78.1977 -85.1758 -1.3661 0.0001 0.0000

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