GENERAL INFO

Title: /vacuum/complexes fenilrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 9 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1921.92051506 Eh
Zero-point correction 0.129046 Eh
Thermal correction to Energy 0.143738 Eh
Thermal correction to Enthalpy 0.144683 Eh
Thermal correction to Gibbs Free Energy 0.086096 Eh
Sum of electronic and zero-point Energies -1921.791469 Eh
Sum of electronic and thermal Energies -1921.776777 Eh
Sum of electronic and thermal Enthalpies -1921.775833 Eh
Sum of electronic and thermal Free Energies -1921.834419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4027 -0.1051 -0.1338 6.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5756 -122.9750 -124.8090 0.3952 -0.7759 -0.4034

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