GENERAL INFO

Title: 19__cl_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477507
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H4BCl2N3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.28876057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3279 5.7109 2.1943 6.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4869 -49.8337 -69.5975 10.9281 2.2288 4.6930

JOB |

Energies

Energy Value Units
SCF Done: -1226.28876053 Eh

Energy Value Units
HF -1226.2887605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3301 5.7101 2.1951 6.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4968 -49.8324 -69.6011 10.9240 2.2318 4.6949

JOB |

Energies

Energy Value Units
SCF Done: -1226.28876053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3301 5.7101 2.1951 6.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4968 -49.8324 -69.6011 10.9240 2.2318 4.6949

JOB |

Energies

Energy Value Units
SCF Done: -1226.28876053 Eh
Zero-point correction 0.084622 Eh
Thermal correction to Energy 0.093413 Eh
Thermal correction to Enthalpy 0.094358 Eh
Thermal correction to Gibbs Free Energy 0.048622 Eh
Sum of electronic and zero-point Energies -1226.204138 Eh
Sum of electronic and thermal Energies -1226.195347 Eh
Sum of electronic and thermal Enthalpies -1226.194403 Eh
Sum of electronic and thermal Free Energies -1226.240138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3301 5.7101 2.1951 6.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4968 -49.8324 -69.6011 10.9240 2.2318 4.6949

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