GENERAL INFO

Title: /vacuum/complexes h2orush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 O 1 Ru 1 S 4
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1766.61889038 Eh
Zero-point correction 0.063875 Eh
Thermal correction to Energy 0.076085 Eh
Thermal correction to Enthalpy 0.077029 Eh
Thermal correction to Gibbs Free Energy 0.025105 Eh
Sum of electronic and zero-point Energies -1766.555015 Eh
Sum of electronic and thermal Energies -1766.542806 Eh
Sum of electronic and thermal Enthalpies -1766.541862 Eh
Sum of electronic and thermal Free Energies -1766.593785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3277 0.9590 -2.4118 5.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1318 -83.8922 -85.2403 0.8891 -1.5544 0.4454

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