GENERAL INFO

Title: /vacuum/complexes hmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Mo 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: -1265.23122511 Eh
Zero-point correction 0.034947 Eh
Thermal correction to Energy 0.042529 Eh
Thermal correction to Enthalpy 0.043473 Eh
Thermal correction to Gibbs Free Energy 0.001653 Eh
Sum of electronic and zero-point Energies -1265.196278 Eh
Sum of electronic and thermal Energies -1265.188696 Eh
Sum of electronic and thermal Enthalpies -1265.187752 Eh
Sum of electronic and thermal Free Energies -1265.229572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5182 0.0005 -1.2509 1.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7659 -70.1861 -63.2821 -0.0047 1.1428 -0.0012

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