GENERAL INFO

Title: /vacuum/complexes orush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1765.38393711 Eh
Zero-point correction 0.037920 Eh
Thermal correction to Energy 0.050128 Eh
Thermal correction to Enthalpy 0.051073 Eh
Thermal correction to Gibbs Free Energy -0.001896 Eh
Sum of electronic and zero-point Energies -1765.346017 Eh
Sum of electronic and thermal Energies -1765.333809 Eh
Sum of electronic and thermal Enthalpies -1765.332865 Eh
Sum of electronic and thermal Free Energies -1765.385833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2893 1.8552 0.8378 3.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2485 -126.4267 -113.0485 -3.7757 -2.5540 -2.4682

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