GENERAL INFO

Title: 29__f_metriazolamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477532
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BF2N4
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: -560.966203000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6081 6.4444 3.6513 7.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6149 -39.2293 -54.3407 11.6267 5.0077 7.9571

JOB |

Energies

Energy Value Units
SCF Done: -560.966203000 Eh

Energy Value Units
HF -560.966203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6081 6.4444 3.6513 7.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6149 -39.2293 -54.3407 11.6267 5.0077 7.9571

JOB |

Energies

Energy Value Units
SCF Done: -560.966203000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6081 6.4444 3.6513 7.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6149 -39.2293 -54.3407 11.6267 5.0077 7.9571

JOB |

Energies

Energy Value Units
SCF Done: -560.966203000 Eh
Zero-point correction 0.104395 Eh
Thermal correction to Energy 0.113973 Eh
Thermal correction to Enthalpy 0.114917 Eh
Thermal correction to Gibbs Free Energy 0.069144 Eh
Sum of electronic and zero-point Energies -560.861808 Eh
Sum of electronic and thermal Energies -560.852230 Eh
Sum of electronic and thermal Enthalpies -560.851286 Eh
Sum of electronic and thermal Free Energies -560.897059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6081 6.4444 3.6513 7.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6149 -39.2293 -54.3407 11.6267 5.0077 7.9571

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