GENERAL INFO

Title: /vacuum/complexes cchrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 5 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1767.02217569 Eh
Zero-point correction 0.056740 Eh
Thermal correction to Energy 0.068278 Eh
Thermal correction to Enthalpy 0.069223 Eh
Thermal correction to Gibbs Free Energy 0.018490 Eh
Sum of electronic and zero-point Energies -1766.965436 Eh
Sum of electronic and thermal Energies -1766.953897 Eh
Sum of electronic and thermal Enthalpies -1766.952953 Eh
Sum of electronic and thermal Free Energies -1767.003685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9025 2.9159 0.0000 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6885 -111.6966 -101.4482 -7.1054 0.0000 0.0000

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