GENERAL INFO

Title: 20__f_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477533
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H4BF2N3
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: -505.600378384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7185 5.9907 2.2493 6.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7510 -34.3397 -54.0152 13.0682 2.2826 4.1397

JOB |

Energies

Energy Value Units
SCF Done: -505.600378384 Eh

Energy Value Units
HF -505.6003784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7185 5.9907 2.2493 6.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7510 -34.3397 -54.0152 13.0682 2.2826 4.1397

JOB |

Energies

Energy Value Units
SCF Done: -505.600357043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1003 5.7766 2.4015 6.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3635 -34.7083 -54.4350 12.3606 3.2024 4.4645

JOB |

Energies

Energy Value Units
SCF Done: -505.600357043 Eh
Zero-point correction 0.087401 Eh
Thermal correction to Energy 0.095655 Eh
Thermal correction to Enthalpy 0.096599 Eh
Thermal correction to Gibbs Free Energy 0.052305 Eh
Sum of electronic and zero-point Energies -505.512956 Eh
Sum of electronic and thermal Energies -505.504702 Eh
Sum of electronic and thermal Enthalpies -505.503758 Eh
Sum of electronic and thermal Free Energies -505.548052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1003 5.7766 2.4015 6.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3635 -34.7083 -54.4351 12.3607 3.2024 4.4645

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