GENERAL INFO

Title: /vacuum/complexes shmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Mo 1 S 4
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: -1663.48525342 Eh
Zero-point correction 0.037737 Eh
Thermal correction to Energy 0.047285 Eh
Thermal correction to Enthalpy 0.048229 Eh
Thermal correction to Gibbs Free Energy 0.001507 Eh
Sum of electronic and zero-point Energies -1663.447517 Eh
Sum of electronic and thermal Energies -1663.437969 Eh
Sum of electronic and thermal Enthalpies -1663.437025 Eh
Sum of electronic and thermal Free Energies -1663.483746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5143 -0.0022 0.0009 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5924 -72.1257 -85.0374 -0.0058 -0.0043 -0.0007

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