GENERAL INFO

Title: /vacuum/complexes shnbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -679.748382610 Eh
Zero-point correction 0.111524 Eh
Thermal correction to Energy 0.122897 Eh
Thermal correction to Enthalpy 0.123841 Eh
Thermal correction to Gibbs Free Energy 0.075307 Eh
Sum of electronic and zero-point Energies -679.636859 Eh
Sum of electronic and thermal Energies -679.625486 Eh
Sum of electronic and thermal Enthalpies -679.624541 Eh
Sum of electronic and thermal Free Energies -679.673075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7768 -0.0019 -0.0614 3.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2600 -61.8084 -54.1571 0.0004 -1.5273 -0.0350

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