GENERAL INFO

Title: /vacuum/complexes nchrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 5 N 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: -1783.63037047 Eh
Zero-point correction 0.057815 Eh
Thermal correction to Energy 0.070088 Eh
Thermal correction to Enthalpy 0.071032 Eh
Thermal correction to Gibbs Free Energy 0.018406 Eh
Sum of electronic and zero-point Energies -1783.572555 Eh
Sum of electronic and thermal Energies -1783.560282 Eh
Sum of electronic and thermal Enthalpies -1783.559338 Eh
Sum of electronic and thermal Free Energies -1783.611965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1338 -0.6617 0.1853 5.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1104 -88.6210 -90.4887 2.9183 0.6984 0.1020

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