GENERAL INFO

Title: imidazole-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486424
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H3N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -225.579418846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4686 0.0001 0.0000 1.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2337 -40.9290 -33.0782 0.0010 0.0001 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -225.579418846 Eh
Zero-point correction 0.057941 Eh
Thermal correction to Energy 0.061437 Eh
Thermal correction to Enthalpy 0.062381 Eh
Thermal correction to Gibbs Free Energy 0.031844 Eh
Sum of electronic and zero-point Energies -225.521478 Eh
Sum of electronic and thermal Energies -225.517982 Eh
Sum of electronic and thermal Enthalpies -225.517038 Eh
Sum of electronic and thermal Free Energies -225.547575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4686 0.0001 0.0000 1.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2338 -40.9290 -33.0782 0.0010 0.0001 0.0018

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