GENERAL INFO

Title: 30__ccl3_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477720
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H5BCl6N3
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: -3143.96818031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.5849 5.9046 -7.6767 21.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1384 -124.6007 -166.8874 17.4052 -33.3767 5.1559

JOB |

Energies

Energy Value Units
SCF Done: -3143.96818031 Eh
Zero-point correction 0.110500 Eh
Thermal correction to Energy 0.126756 Eh
Thermal correction to Enthalpy 0.127701 Eh
Thermal correction to Gibbs Free Energy 0.064961 Eh
Sum of electronic and zero-point Energies -3143.857680 Eh
Sum of electronic and thermal Energies -3143.841424 Eh
Sum of electronic and thermal Enthalpies -3143.840480 Eh
Sum of electronic and thermal Free Energies -3143.903219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.5849 5.9046 -7.6767 21.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1384 -124.6007 -166.8874 17.4052 -33.3767 5.1559

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