GENERAL INFO

Title: /vacuum/complexes h2srush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 Ru 1 S 5
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: -2089.57238771 Eh
Zero-point correction 0.057524 Eh
Thermal correction to Energy 0.070161 Eh
Thermal correction to Enthalpy 0.071105 Eh
Thermal correction to Gibbs Free Energy 0.016844 Eh
Sum of electronic and zero-point Energies -2089.514864 Eh
Sum of electronic and thermal Energies -2089.502227 Eh
Sum of electronic and thermal Enthalpies -2089.501283 Eh
Sum of electronic and thermal Free Energies -2089.555544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2057 -0.3887 -0.0008 7.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5244 -91.5691 -92.1913 6.4266 -0.0073 0.0004

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