GENERAL INFO

Title: 30__ccl3_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477610
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: -3143.63004881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8398 3.4300 7.8794 13.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9231 -88.9858 -92.8391 3.2307 21.4096 -14.0879

JOB |

Energies

Energy Value Units
SCF Done: -3143.63004881 Eh
Zero-point correction 0.115585 Eh
Thermal correction to Energy 0.131778 Eh
Thermal correction to Enthalpy 0.132722 Eh
Thermal correction to Gibbs Free Energy 0.069388 Eh
Sum of electronic and zero-point Energies -3143.514464 Eh
Sum of electronic and thermal Energies -3143.498271 Eh
Sum of electronic and thermal Enthalpies -3143.497327 Eh
Sum of electronic and thermal Free Energies -3143.560660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8398 3.4300 7.8794 13.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9231 -88.9858 -92.8391 3.2307 21.4096 -14.0879

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