GENERAL INFO

Title: 19__cl_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477619
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: -1226.69208393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0418 7.1234 1.5487 14.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4694 -37.0411 -55.5009 9.3808 3.2861 4.9170

JOB |

Energies

Energy Value Units
SCF Done: -1226.69208393 Eh
Zero-point correction 0.099173 Eh
Thermal correction to Energy 0.107734 Eh
Thermal correction to Enthalpy 0.108678 Eh
Thermal correction to Gibbs Free Energy 0.064243 Eh
Sum of electronic and zero-point Energies -1226.592911 Eh
Sum of electronic and thermal Energies -1226.584350 Eh
Sum of electronic and thermal Enthalpies -1226.583406 Eh
Sum of electronic and thermal Free Energies -1226.627841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0418 7.1234 1.5487 14.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4694 -37.0411 -55.5009 9.3808 3.2861 4.9170

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