GENERAL INFO

Title: /vacuum/complexes h2snbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 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: -680.112669407 Eh
Zero-point correction 0.120749 Eh
Thermal correction to Energy 0.132891 Eh
Thermal correction to Enthalpy 0.133835 Eh
Thermal correction to Gibbs Free Energy 0.083426 Eh
Sum of electronic and zero-point Energies -679.991920 Eh
Sum of electronic and thermal Energies -679.979778 Eh
Sum of electronic and thermal Enthalpies -679.978834 Eh
Sum of electronic and thermal Free Energies -680.029244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0822 1.0747 -0.0749 1.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3586 -49.5449 -47.9069 3.7495 -1.3958 0.4926

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