GENERAL INFO

Title: 14__h_menitroimidazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477548
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H6BN3O2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -495.439605979 Eh

Energy Value Units
HF -495.439606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 5.0931 4.8060 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1935 -44.9642 -70.0465 12.4652 5.7073 5.4974

JOB |

Energies

Energy Value Units
SCF Done: -495.439605979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 5.0931 4.8060 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1935 -44.9642 -70.0465 12.4652 5.7073 5.4974

JOB |

Energies

Energy Value Units
SCF Done: -495.439605979 Eh
Zero-point correction 0.113915 Eh
Thermal correction to Energy 0.122942 Eh
Thermal correction to Enthalpy 0.123887 Eh
Thermal correction to Gibbs Free Energy 0.079164 Eh
Sum of electronic and zero-point Energies -495.325691 Eh
Sum of electronic and thermal Energies -495.316664 Eh
Sum of electronic and thermal Enthalpies -495.315719 Eh
Sum of electronic and thermal Free Energies -495.360442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3454 5.0931 4.8060 7.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1935 -44.9642 -70.0465 12.4652 5.7073 5.4974

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