GENERAL INFO

Title: Thiamethoxam_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353031
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

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Energies

Energy Value Units
SCF Done: -1668.87375737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3346 10.2127 3.4318 11.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6546 -136.2582 -108.7149 -21.0311 -19.7692 -6.5406

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Energies

Energy Value Units
SCF Done: -1668.87375737 Eh
Zero-point correction 0.202122 Eh
Thermal correction to Energy 0.218626 Eh
Thermal correction to Enthalpy 0.219571 Eh
Thermal correction to Gibbs Free Energy 0.155112 Eh
Sum of electronic and zero-point Energies -1668.671636 Eh
Sum of electronic and thermal Energies -1668.655131 Eh
Sum of electronic and thermal Enthalpies -1668.654187 Eh
Sum of electronic and thermal Free Energies -1668.718646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3346 10.2127 3.4318 11.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6546 -136.2582 -108.7149 -21.0311 -19.7692 -6.5406

JOB |

Energies

Energy Value Units
SCF Done: -1668.87375737 Eh

Energy Value Units
HF -1668.8737574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3346 10.2127 3.4318 11.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6546 -136.2582 -108.7149 -21.0311 -19.7692 -6.5406

JOB |

Energies

Energy Value Units
SCF Done: -1668.87375737 Eh

Energy Value Units
HF -1668.8737574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3346 10.2127 3.4318 11.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6546 -136.2582 -108.7149 -21.0311 -19.7692 -6.5406

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1668.94407063 Eh

Energy Value Units
HF -1668.9440706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3302 10.1999 3.3174 10.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7824 -135.2790 -108.5009 -21.0929 -19.3084 -6.5274

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