GENERAL INFO

Title: 38__h_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477771
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H7BN3
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: -307.660366091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8690 6.0467 -4.7363 17.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3824 -39.5212 -60.3416 18.8905 -22.7633 5.9988

JOB |

Energies

Energy Value Units
SCF Done: -307.660366091 Eh
Zero-point correction 0.106200 Eh
Thermal correction to Energy 0.113153 Eh
Thermal correction to Enthalpy 0.114097 Eh
Thermal correction to Gibbs Free Energy 0.075263 Eh
Sum of electronic and zero-point Energies -307.554166 Eh
Sum of electronic and thermal Energies -307.547214 Eh
Sum of electronic and thermal Enthalpies -307.546269 Eh
Sum of electronic and thermal Free Energies -307.585103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8690 6.0467 -4.7363 17.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3824 -39.5212 -60.3416 18.8905 -22.7633 5.9988

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