GENERAL INFO

Title: /vacuum/ligands imidazolb3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 N 2
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: -226.225341274 Eh
Zero-point correction 0.071145 Eh
Thermal correction to Energy 0.074923 Eh
Thermal correction to Enthalpy 0.075867 Eh
Thermal correction to Gibbs Free Energy 0.044862 Eh
Sum of electronic and zero-point Energies -226.154197 Eh
Sum of electronic and thermal Energies -226.150419 Eh
Sum of electronic and thermal Enthalpies -226.149475 Eh
Sum of electronic and thermal Free Energies -226.180479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6689 3.5134 0.0042 3.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1088 -30.0633 -32.5230 -0.6810 -0.0068 0.0069

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