GENERAL INFO

Title: /vacuum/complexes hrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1690.85759160 Eh
Zero-point correction 0.045980 Eh
Thermal correction to Energy 0.055986 Eh
Thermal correction to Enthalpy 0.056930 Eh
Thermal correction to Gibbs Free Energy 0.008279 Eh
Sum of electronic and zero-point Energies -1690.811611 Eh
Sum of electronic and thermal Energies -1690.801605 Eh
Sum of electronic and thermal Enthalpies -1690.800661 Eh
Sum of electronic and thermal Free Energies -1690.849312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1511 -0.1698 -2.5286 2.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0341 -91.3996 -103.2264 0.2002 2.4112 -0.3746

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