GENERAL INFO

Title: /vacuum/complexes fenilno2rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 8 N 1 O 2 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: -2126.45580307 Eh
Zero-point correction 0.131203 Eh
Thermal correction to Energy 0.148610 Eh
Thermal correction to Enthalpy 0.149554 Eh
Thermal correction to Gibbs Free Energy 0.083300 Eh
Sum of electronic and zero-point Energies -2126.324600 Eh
Sum of electronic and thermal Energies -2126.307194 Eh
Sum of electronic and thermal Enthalpies -2126.306249 Eh
Sum of electronic and thermal Free Energies -2126.372503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3271 0.5834 -0.5999 0.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4903 -138.1206 -138.2748 4.7465 -7.0270 -0.5255

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