GENERAL INFO

Title: Dicloromezotiaz_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353165
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H12Cl3N3O2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2825.18759582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6257 -9.1861 0.8280 16.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5053 -177.3728 -196.8781 42.3642 -3.2677 4.0341

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Energies

Energy Value Units
SCF Done: -2825.18759582 Eh
Zero-point correction 0.276149 Eh
Thermal correction to Energy 0.300191 Eh
Thermal correction to Enthalpy 0.301135 Eh
Thermal correction to Gibbs Free Energy 0.218423 Eh
Sum of electronic and zero-point Energies -2824.911447 Eh
Sum of electronic and thermal Energies -2824.887405 Eh
Sum of electronic and thermal Enthalpies -2824.886461 Eh
Sum of electronic and thermal Free Energies -2824.969173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6257 -9.1861 0.8280 16.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5053 -177.3728 -196.8781 42.3642 -3.2677 4.0341

JOB |

Energies

Energy Value Units
SCF Done: -2825.18759582 Eh

Energy Value Units
HF -2825.1875958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6257 -9.1861 0.8280 16.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5053 -177.3728 -196.8781 42.3642 -3.2677 4.0341

JOB |

Energies

Energy Value Units
SCF Done: -2825.18759582 Eh

Energy Value Units
HF -2825.1875958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6257 -9.1861 0.8280 16.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5053 -177.3728 -196.8781 42.3642 -3.2677 4.0341

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2825.28515352 Eh

Energy Value Units
HF -2825.2851535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5459 -9.1262 0.8434 16.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3513 -176.8184 -196.3038 41.6604 -3.2408 4.0734

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