GENERAL INFO

Title: 19__cl_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477729
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BCl2N3
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: -1227.01014573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9481 6.0706 -7.4346 21.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6343 -58.5633 -97.1611 18.6427 -34.5683 5.6996

JOB |

Energies

Energy Value Units
SCF Done: -1227.01014573 Eh
Zero-point correction 0.093080 Eh
Thermal correction to Energy 0.102312 Eh
Thermal correction to Enthalpy 0.103256 Eh
Thermal correction to Gibbs Free Energy 0.056361 Eh
Sum of electronic and zero-point Energies -1226.917066 Eh
Sum of electronic and thermal Energies -1226.907834 Eh
Sum of electronic and thermal Enthalpies -1226.906889 Eh
Sum of electronic and thermal Free Energies -1226.953785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9481 6.0706 -7.4346 21.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6343 -58.5633 -97.1611 18.6427 -34.5683 5.6996

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