GENERAL INFO

Title: 30__ccl3_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477498
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H4BCl6N3
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: -3143.21094218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9604 6.3081 1.2611 6.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6687 -110.2849 -132.8499 15.2700 0.7245 2.1276

JOB |

Energies

Energy Value Units
SCF Done: -3143.21094206 Eh

Energy Value Units
HF -3143.2109421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 6.3092 1.2580 6.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6660 -110.2854 -132.8690 15.2709 0.7097 2.1343

JOB |

Energies

Energy Value Units
SCF Done: -3143.21094206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 6.3092 1.2580 6.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6661 -110.2854 -132.8690 15.2709 0.7097 2.1343

JOB |

Energies

Energy Value Units
SCF Done: -3143.21094206 Eh
Zero-point correction 0.101017 Eh
Thermal correction to Energy 0.117432 Eh
Thermal correction to Enthalpy 0.118376 Eh
Thermal correction to Gibbs Free Energy 0.054261 Eh
Sum of electronic and zero-point Energies -3143.109926 Eh
Sum of electronic and thermal Energies -3143.093510 Eh
Sum of electronic and thermal Enthalpies -3143.092566 Eh
Sum of electronic and thermal Free Energies -3143.156682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 6.3092 1.2580 6.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6661 -110.2854 -132.8690 15.2709 0.7097 2.1343

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