GENERAL INFO

Title: 14__h_menitroimidazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477660
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BN3O2
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -495.839044794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2109 7.0262 2.0629 14.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8078 -31.7774 -56.4721 11.3124 3.2452 5.0595

JOB |

Energies

Energy Value Units
SCF Done: -495.839044794 Eh
Zero-point correction 0.128139 Eh
Thermal correction to Energy 0.137053 Eh
Thermal correction to Enthalpy 0.137997 Eh
Thermal correction to Gibbs Free Energy 0.094422 Eh
Sum of electronic and zero-point Energies -495.710905 Eh
Sum of electronic and thermal Energies -495.701992 Eh
Sum of electronic and thermal Enthalpies -495.701048 Eh
Sum of electronic and thermal Free Energies -495.744623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2109 7.0262 2.0629 14.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8078 -31.7774 -56.4721 11.3124 3.2452 5.0595

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