GENERAL INFO

Title: 37__cf3_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477613
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H5BF6N3
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: -981.476721169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6776 8.5683 0.5223 13.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4633 -56.3857 -78.7911 14.0634 -1.7357 4.8072

JOB |

Energies

Energy Value Units
SCF Done: -981.476721169 Eh
Zero-point correction 0.125884 Eh
Thermal correction to Energy 0.139664 Eh
Thermal correction to Enthalpy 0.140609 Eh
Thermal correction to Gibbs Free Energy 0.083232 Eh
Sum of electronic and zero-point Energies -981.350838 Eh
Sum of electronic and thermal Energies -981.337057 Eh
Sum of electronic and thermal Enthalpies -981.336113 Eh
Sum of electronic and thermal Free Energies -981.393489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6776 8.5683 0.5223 13.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4632 -56.3857 -78.7911 14.0634 -1.7357 4.8072

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