GENERAL INFO

Title: 31__cn_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477513
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H4BN5
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: -491.461457186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5973 8.0658 0.5199 9.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5690 -53.2913 -80.5527 22.2628 -6.5222 3.1681

JOB |

Energies

Energy Value Units
SCF Done: -491.461457186 Eh

Energy Value Units
HF -491.4614572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5973 8.0658 0.5199 9.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5690 -53.2913 -80.5527 22.2628 -6.5222 3.1681

JOB |

Energies

Energy Value Units
SCF Done: -491.461457186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5973 8.0658 0.5199 9.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5690 -53.2913 -80.5527 22.2628 -6.5222 3.1681

JOB |

Energies

Energy Value Units
SCF Done: -491.461457186 Eh
Zero-point correction 0.099385 Eh
Thermal correction to Energy 0.109710 Eh
Thermal correction to Enthalpy 0.110654 Eh
Thermal correction to Gibbs Free Energy 0.062224 Eh
Sum of electronic and zero-point Energies -491.362072 Eh
Sum of electronic and thermal Energies -491.351747 Eh
Sum of electronic and thermal Enthalpies -491.350803 Eh
Sum of electronic and thermal Free Energies -491.399233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5973 8.0658 0.5199 9.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5690 -53.2913 -80.5527 22.2628 -6.5222 3.1681

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