GENERAL INFO

Title: /vacuum/complexes snbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 N 4 Nb 1 S 1
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: -679.213944842 Eh
Zero-point correction 0.100242 Eh
Thermal correction to Energy 0.112085 Eh
Thermal correction to Enthalpy 0.113029 Eh
Thermal correction to Gibbs Free Energy 0.063808 Eh
Sum of electronic and zero-point Energies -679.113703 Eh
Sum of electronic and thermal Energies -679.101860 Eh
Sum of electronic and thermal Enthalpies -679.100915 Eh
Sum of electronic and thermal Free Energies -679.150137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5884 0.0015 0.1307 3.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1273 -69.9297 -71.7345 0.0054 0.2672 0.0031

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