GENERAL INFO

Title: 18__ethy_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477634
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C7H7BN3
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: -459.685964402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2213 5.2850 2.8471 14.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3595 -28.7187 -38.8136 -0.3746 8.9544 7.5959

JOB |

Energies

Energy Value Units
SCF Done: -459.685964402 Eh
Zero-point correction 0.135214 Eh
Thermal correction to Energy 0.146035 Eh
Thermal correction to Enthalpy 0.146979 Eh
Thermal correction to Gibbs Free Energy 0.098025 Eh
Sum of electronic and zero-point Energies -459.550750 Eh
Sum of electronic and thermal Energies -459.539929 Eh
Sum of electronic and thermal Enthalpies -459.538985 Eh
Sum of electronic and thermal Free Energies -459.587940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2213 5.2850 2.8471 14.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.3595 -28.7187 -38.8135 -0.3746 8.9544 7.5959

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