GENERAL INFO

Title: 18__ethy_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477522
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C7H6BN3
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: -459.273630882 Eh

Energy Value Units
HF -459.2736309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2754 4.3700 3.3681 5.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5846 -42.5795 -56.8051 3.6316 8.9064 7.7337

JOB |

Energies

Energy Value Units
SCF Done: -459.273630882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2754 4.3700 3.3681 5.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5846 -42.5795 -56.8051 3.6316 8.9064 7.7337

JOB |

Energies

Energy Value Units
SCF Done: -459.273630882 Eh
Zero-point correction 0.120695 Eh
Thermal correction to Energy 0.131595 Eh
Thermal correction to Enthalpy 0.132540 Eh
Thermal correction to Gibbs Free Energy 0.082924 Eh
Sum of electronic and zero-point Energies -459.152936 Eh
Sum of electronic and thermal Energies -459.142035 Eh
Sum of electronic and thermal Enthalpies -459.141091 Eh
Sum of electronic and thermal Free Energies -459.190707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2754 4.3700 3.3681 5.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5846 -42.5795 -56.8051 3.6316 8.9064 7.7337

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