GENERAL INFO

Title: imidazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486368
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H4N2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -226.081796804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4266 4.4252 0.0001 5.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1074 -28.9976 -31.3900 0.6754 0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -226.081796804 Eh
Zero-point correction 0.071442 Eh
Thermal correction to Energy 0.075117 Eh
Thermal correction to Enthalpy 0.076061 Eh
Thermal correction to Gibbs Free Energy 0.045210 Eh
Sum of electronic and zero-point Energies -226.010355 Eh
Sum of electronic and thermal Energies -226.006680 Eh
Sum of electronic and thermal Enthalpies -226.005735 Eh
Sum of electronic and thermal Free Energies -226.036587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4266 4.4252 0.0001 5.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1074 -28.9977 -31.3900 0.6754 0.0001 0.0008

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