GENERAL INFO

Title: Thiamethoxam_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353030
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: -1668.87375732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3381 -10.2143 3.4332 11.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6302 -136.2524 -108.7291 -21.0423 19.7796 6.5404

JOB |

Energies

Energy Value Units
SCF Done: -1668.87375732 Eh
Zero-point correction 0.202123 Eh
Thermal correction to Energy 0.218626 Eh
Thermal correction to Enthalpy 0.219570 Eh
Thermal correction to Gibbs Free Energy 0.155122 Eh
Sum of electronic and zero-point Energies -1668.671635 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 -1668.718635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3381 -10.2143 3.4332 11.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6303 -136.2524 -108.7291 -21.0423 19.7796 6.5404

JOB |

Energies

Energy Value Units
SCF Done: -1668.87375732 Eh

Energy Value Units
HF -1668.8737573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3381 -10.2143 3.4332 11.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6302 -136.2524 -108.7291 -21.0423 19.7796 6.5404

JOB |

Energies

Energy Value Units
SCF Done: -1668.87375732 Eh

Energy Value Units
HF -1668.8737573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3381 -10.2143 3.4332 11.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6302 -136.2524 -108.7291 -21.0423 19.7796 6.5404

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.94407077 Eh

Energy Value Units
HF -1668.9440708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3337 -10.2016 3.3188 10.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7588 -135.2739 -108.5144 -21.1037 19.3186 6.5273

Report data Creative Commons License
This HTML file Creative Commons License