GENERAL INFO

Title: Dicloromezotiaz_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353166
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

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Energies

Energy Value Units
SCF Done: -2825.18795399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9902 12.5951 -0.1681 15.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6128 -161.4390 -189.0069 37.3451 -0.6270 -1.2710

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Energies

Energy Value Units
SCF Done: -2825.18795399 Eh
Zero-point correction 0.276280 Eh
Thermal correction to Energy 0.300229 Eh
Thermal correction to Enthalpy 0.301173 Eh
Thermal correction to Gibbs Free Energy 0.219498 Eh
Sum of electronic and zero-point Energies -2824.911674 Eh
Sum of electronic and thermal Energies -2824.887725 Eh
Sum of electronic and thermal Enthalpies -2824.886781 Eh
Sum of electronic and thermal Free Energies -2824.968456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9902 12.5951 -0.1681 15.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6128 -161.4390 -189.0069 37.3451 -0.6270 -1.2710

JOB |

Energies

Energy Value Units
SCF Done: -2825.18795399 Eh

Energy Value Units
HF -2825.187954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9902 12.5951 -0.1681 15.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6128 -161.4390 -189.0069 37.3451 -0.6270 -1.2710

JOB |

Energies

Energy Value Units
SCF Done: -2825.18795399 Eh

Energy Value Units
HF -2825.187954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9902 12.5951 -0.1681 15.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6128 -161.4390 -189.0069 37.3451 -0.6270 -1.2710

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2825.28563901 Eh

Energy Value Units
HF -2825.285639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9036 12.5112 -0.1408 15.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1004 -161.5522 -188.1878 36.9756 -0.5151 -1.4478

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