GENERAL INFO

Title: /vacuum/complexes clrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Cl 1 Ru 1 S 4
Calculation type: Single point TS
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: -2150.52078470 Eh
Zero-point correction 0.040365 Eh
Thermal correction to Energy 0.051409 Eh
Thermal correction to Enthalpy 0.052353 Eh
Thermal correction to Gibbs Free Energy 0.002350 Eh
Sum of electronic and zero-point Energies -2150.480420 Eh
Sum of electronic and thermal Energies -2150.469376 Eh
Sum of electronic and thermal Enthalpies -2150.468432 Eh
Sum of electronic and thermal Free Energies -2150.518435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0438 0.6844 -0.0009 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3204 -98.6804 -100.3715 2.9299 -0.0101 -0.0019

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