GENERAL INFO

Title: 30__ccl3_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477832
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H6BCl6N3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD 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: -3144.44883548 Eh

Energy Value Units
HF -3144.4488355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0918 7.0894 -4.4487 11.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5075 -163.2567 -145.3506 -22.2191 18.1099 7.8011

JOB |

Energies

Energy Value Units
SCF Done: -3144.44884281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1083 7.0925 -4.4549 11.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5508 -163.2745 -145.3684 -22.2271 18.1292 7.8129

JOB |

Energies

Energy Value Units
SCF Done: -3144.44883300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1011 7.0974 -4.4532 11.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5480 -163.2932 -145.3609 -22.2628 18.1371 7.8287

JOB |

Energies

Energy Value Units
SCF Done: -3144.44883300 Eh
Zero-point correction 0.124783 Eh
Thermal correction to Energy 0.141317 Eh
Thermal correction to Enthalpy 0.142261 Eh
Thermal correction to Gibbs Free Energy 0.077669 Eh
Sum of electronic and zero-point Energies -3144.324050 Eh
Sum of electronic and thermal Energies -3144.307516 Eh
Sum of electronic and thermal Enthalpies -3144.306572 Eh
Sum of electronic and thermal Free Energies -3144.371164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1011 7.0974 -4.4532 11.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5480 -163.2932 -145.3609 -22.2628 18.1371 7.8287

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