GENERAL INFO

Title: /vacuum/complexes corush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1803.52936395 Eh
Zero-point correction 0.048168 Eh
Thermal correction to Energy 0.059740 Eh
Thermal correction to Enthalpy 0.060684 Eh
Thermal correction to Gibbs Free Energy 0.009221 Eh
Sum of electronic and zero-point Energies -1803.481196 Eh
Sum of electronic and thermal Energies -1803.469624 Eh
Sum of electronic and thermal Enthalpies -1803.468680 Eh
Sum of electronic and thermal Free Energies -1803.520143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2233 0.4672 0.3643 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5158 -83.8012 -86.4560 2.7645 -0.1753 -0.2226

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