GENERAL INFO

Title: /vacuum/complexes h2rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 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: -1691.34900609 Eh
Zero-point correction 0.055656 Eh
Thermal correction to Energy 0.065929 Eh
Thermal correction to Enthalpy 0.066873 Eh
Thermal correction to Gibbs Free Energy 0.019113 Eh
Sum of electronic and zero-point Energies -1691.293351 Eh
Sum of electronic and thermal Energies -1691.283077 Eh
Sum of electronic and thermal Enthalpies -1691.282133 Eh
Sum of electronic and thermal Free Energies -1691.329893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4955 -0.0701 -5.4191 5.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0960 -80.3237 -73.7685 -0.1002 -2.7445 0.1277

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