GENERAL INFO

Title: Thiamethoxam_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353032
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: -1668.87375736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 -10.2143 3.4335 11.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6265 -136.2582 -108.7277 21.0314 -19.7717 6.5401

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Energies

Energy Value Units
SCF Done: -1668.87375736 Eh
Zero-point correction 0.202122 Eh
Thermal correction to Energy 0.218625 Eh
Thermal correction to Enthalpy 0.219569 Eh
Thermal correction to Gibbs Free Energy 0.155120 Eh
Sum of electronic and zero-point Energies -1668.671635 Eh
Sum of electronic and thermal Energies -1668.655132 Eh
Sum of electronic and thermal Enthalpies -1668.654188 Eh
Sum of electronic and thermal Free Energies -1668.718638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 -10.2143 3.4335 11.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6266 -136.2582 -108.7277 21.0314 -19.7717 6.5401

JOB |

Energies

Energy Value Units
SCF Done: -1668.87375736 Eh

Energy Value Units
HF -1668.8737574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 -10.2143 3.4335 11.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6265 -136.2583 -108.7277 21.0314 -19.7717 6.5401

JOB |

Energies

Energy Value Units
SCF Done: -1668.87375736 Eh

Energy Value Units
HF -1668.8737574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 -10.2143 3.4335 11.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6265 -136.2583 -108.7277 21.0314 -19.7717 6.5401

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.94406967 Eh

Energy Value Units
HF -1668.9440697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 -10.2014 3.3190 10.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7550 -135.2794 -108.5132 21.0929 -19.3108 6.5269

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