GENERAL INFO

Title: 40__no2_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477578
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H4BN5O4
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: -716.000373156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9736 8.3188 0.3796 9.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3281 -61.2769 -87.3021 18.8522 -4.6531 6.0913

JOB |

Energies

Energy Value Units
SCF Done: -716.000373156 Eh
Zero-point correction 0.107035 Eh
Thermal correction to Energy 0.119377 Eh
Thermal correction to Enthalpy 0.120321 Eh
Thermal correction to Gibbs Free Energy 0.065814 Eh
Sum of electronic and zero-point Energies -715.893338 Eh
Sum of electronic and thermal Energies -715.880996 Eh
Sum of electronic and thermal Enthalpies -715.880052 Eh
Sum of electronic and thermal Free Energies -715.934559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9736 8.3188 0.3796 9.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3281 -61.2769 -87.3021 18.8522 -4.6531 6.0913

JOB |

Energies

Energy Value Units
SCF Done: -716.000373156 Eh

Energy Value Units
HF -716.0003732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9736 8.3188 0.3796 9.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3282 -61.2769 -87.3021 18.8522 -4.6531 6.0912

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