GENERAL INFO

Title: /vacuum/complexes tiofenonbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 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: -833.741231517 Eh
Zero-point correction 0.170416 Eh
Thermal correction to Energy 0.185009 Eh
Thermal correction to Enthalpy 0.185954 Eh
Thermal correction to Gibbs Free Energy 0.128184 Eh
Sum of electronic and zero-point Energies -833.570815 Eh
Sum of electronic and thermal Energies -833.556222 Eh
Sum of electronic and thermal Enthalpies -833.555278 Eh
Sum of electronic and thermal Free Energies -833.613048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5586 -0.8033 0.6669 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6803 -67.8403 -70.1217 -2.0274 2.8093 2.6411

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