GENERAL INFO

Title: Thiamethoxam_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353028
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10ClN5O3S
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: -1668.87376610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 -10.6603 0.1058 11.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5343 -135.6459 -110.5825 -25.2949 13.0797 13.0953

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Energies

Energy Value Units
SCF Done: -1668.87376610 Eh
Zero-point correction 0.202020 Eh
Thermal correction to Energy 0.218606 Eh
Thermal correction to Enthalpy 0.219550 Eh
Thermal correction to Gibbs Free Energy 0.154734 Eh
Sum of electronic and zero-point Energies -1668.671747 Eh
Sum of electronic and thermal Energies -1668.655160 Eh
Sum of electronic and thermal Enthalpies -1668.654216 Eh
Sum of electronic and thermal Free Energies -1668.719032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 -10.6603 0.1058 11.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5344 -135.6459 -110.5825 -25.2949 13.0797 13.0953

JOB |

Energies

Energy Value Units
SCF Done: -1668.87376610 Eh

Energy Value Units
HF -1668.8737661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 -10.6603 0.1058 11.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5343 -135.6459 -110.5825 -25.2949 13.0797 13.0953

JOB |

Energies

Energy Value Units
SCF Done: -1668.87376610 Eh

Energy Value Units
HF -1668.8737661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8508 -10.6603 0.1058 11.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5343 -135.6459 -110.5825 -25.2949 13.0797 13.0953

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1668.94411528 Eh

Energy Value Units
HF -1668.9441153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7925 -10.6251 0.1568 11.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9512 -134.7278 -110.2230 -25.1116 12.9442 12.6347

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