GENERAL INFO

Title: 20__f_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477755
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BF2N3
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -506.291879475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1275 6.5566 -5.8025 19.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5980 -47.3054 -76.3886 17.4434 -28.3661 8.6776

JOB |

Energies

Energy Value Units
SCF Done: -506.291879475 Eh
Zero-point correction 0.094964 Eh
Thermal correction to Energy 0.103476 Eh
Thermal correction to Enthalpy 0.104420 Eh
Thermal correction to Gibbs Free Energy 0.060469 Eh
Sum of electronic and zero-point Energies -506.196915 Eh
Sum of electronic and thermal Energies -506.188403 Eh
Sum of electronic and thermal Enthalpies -506.187459 Eh
Sum of electronic and thermal Free Energies -506.231411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1275 6.5566 -5.8025 19.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5980 -47.3054 -76.3886 17.4434 -28.3661 8.6776

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