GENERAL INFO

Title: /vacuum/complexes chch2rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 7 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1768.25557794 Eh
Zero-point correction 0.080192 Eh
Thermal correction to Energy 0.092624 Eh
Thermal correction to Enthalpy 0.093568 Eh
Thermal correction to Gibbs Free Energy 0.040491 Eh
Sum of electronic and zero-point Energies -1768.175386 Eh
Sum of electronic and thermal Energies -1768.162954 Eh
Sum of electronic and thermal Enthalpies -1768.162010 Eh
Sum of electronic and thermal Free Energies -1768.215087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7849 -0.6142 0.0000 4.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9083 -99.8867 -104.3371 4.4912 0.0000 0.0000

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