GENERAL INFO

Title: 17__me_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477679
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H11BN3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -386.039685219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8983 5.6623 2.4426 14.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5919 -26.6857 -43.2851 4.2335 7.8882 2.9860

JOB |

Energies

Energy Value Units
SCF Done: -386.039685219 Eh
Zero-point correction 0.170338 Eh
Thermal correction to Energy 0.180253 Eh
Thermal correction to Enthalpy 0.181197 Eh
Thermal correction to Gibbs Free Energy 0.135212 Eh
Sum of electronic and zero-point Energies -385.869348 Eh
Sum of electronic and thermal Energies -385.859432 Eh
Sum of electronic and thermal Enthalpies -385.858488 Eh
Sum of electronic and thermal Free Energies -385.904473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8983 5.6623 2.4426 14.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5919 -26.6857 -43.2851 4.2335 7.8882 2.9860

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