GENERAL INFO

Title: /vacuum/complexes srush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 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: -2 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2088.40831758 Eh
Zero-point correction 0.037937 Eh
Thermal correction to Energy 0.049935 Eh
Thermal correction to Enthalpy 0.050880 Eh
Thermal correction to Gibbs Free Energy -0.001542 Eh
Sum of electronic and zero-point Energies -2088.370380 Eh
Sum of electronic and thermal Energies -2088.358382 Eh
Sum of electronic and thermal Enthalpies -2088.357438 Eh
Sum of electronic and thermal Free Energies -2088.409860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0442 -1.1268 0.0000 1.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0510 -138.0056 -122.5947 -15.2504 0.0000 0.0000

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