GENERAL INFO

Title: Hexythiazox_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343120
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21ClN2O2S
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: -1779.24686630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 -1.9712 -1.3017 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9620 -147.3598 -168.3468 -19.2717 -7.5588 10.1487

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Energies

Energy Value Units
SCF Done: -1779.24686630 Eh
Zero-point correction 0.359933 Eh
Thermal correction to Energy 0.381356 Eh
Thermal correction to Enthalpy 0.382300 Eh
Thermal correction to Gibbs Free Energy 0.306788 Eh
Sum of electronic and zero-point Energies -1778.886934 Eh
Sum of electronic and thermal Energies -1778.865510 Eh
Sum of electronic and thermal Enthalpies -1778.864566 Eh
Sum of electronic and thermal Free Energies -1778.940078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 -1.9712 -1.3017 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9620 -147.3598 -168.3468 -19.2717 -7.5588 10.1487

JOB |

Energies

Energy Value Units
SCF Done: -1779.24686630 Eh

Energy Value Units
HF -1779.2468663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 -1.9712 -1.3017 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9620 -147.3598 -168.3468 -19.2717 -7.5588 10.1487

JOB |

Energies

Energy Value Units
SCF Done: -1779.24686630 Eh

Energy Value Units
HF -1779.2468663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 -1.9712 -1.3017 2.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9620 -147.3598 -168.3468 -19.2717 -7.5588 10.1487

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1779.31759356 Eh

Energy Value Units
HF -1779.3175936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3093 -1.9729 -1.2260 2.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9366 -147.0977 -167.6053 -19.1849 -7.3602 9.8519

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