GENERAL INFO

Title: 29__f_metriazolamine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477754
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H6BF2N4
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: -561.654847648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8719 5.7205 -6.0676 17.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3135 -51.6999 -83.9851 18.4151 -26.6363 5.4708

JOB |

Energies

Energy Value Units
SCF Done: -561.654847648 Eh
Zero-point correction 0.112627 Eh
Thermal correction to Energy 0.122304 Eh
Thermal correction to Enthalpy 0.123248 Eh
Thermal correction to Gibbs Free Energy 0.077239 Eh
Sum of electronic and zero-point Energies -561.542220 Eh
Sum of electronic and thermal Energies -561.532544 Eh
Sum of electronic and thermal Enthalpies -561.531599 Eh
Sum of electronic and thermal Free Energies -561.577608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8719 5.7205 -6.0676 17.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3135 -51.6999 -83.9851 18.4151 -26.6363 5.4708

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