GENERAL INFO

Title: /vacuum/complexes nh3rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 7 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: -1746.77116249 Eh
Zero-point correction 0.078416 Eh
Thermal correction to Energy 0.090465 Eh
Thermal correction to Enthalpy 0.091410 Eh
Thermal correction to Gibbs Free Energy 0.038960 Eh
Sum of electronic and zero-point Energies -1746.692747 Eh
Sum of electronic and thermal Energies -1746.680697 Eh
Sum of electronic and thermal Enthalpies -1746.679753 Eh
Sum of electronic and thermal Free Energies -1746.732202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8181 -1.6993 0.5078 6.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7384 -86.4197 -86.3485 5.5603 -1.1017 0.2947

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