GENERAL INFO

Title: 32__cyclo_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477631
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C8H15BN3
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -502.767976038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8698 -0.0516 -1.2570 12.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6240 -62.4990 -51.6006 -7.9339 7.4324 -3.1224

JOB |

Energies

Energy Value Units
SCF Done: -502.767976038 Eh
Zero-point correction 0.237952 Eh
Thermal correction to Energy 0.249200 Eh
Thermal correction to Enthalpy 0.250144 Eh
Thermal correction to Gibbs Free Energy 0.200622 Eh
Sum of electronic and zero-point Energies -502.530024 Eh
Sum of electronic and thermal Energies -502.518777 Eh
Sum of electronic and thermal Enthalpies -502.517832 Eh
Sum of electronic and thermal Free Energies -502.567354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8698 -0.0516 -1.2570 12.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6240 -62.4990 -51.6006 -7.9339 7.4324 -3.1224

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