GENERAL INFO

Title: Thiamethoxam_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353026
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1668.87655757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3261 -12.4201 -0.9894 14.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0359 -134.6285 -109.0848 5.2383 -10.6936 -7.7318

JOB |

Energies

Energy Value Units
SCF Done: -1668.87655757 Eh
Zero-point correction 0.202623 Eh
Thermal correction to Energy 0.219254 Eh
Thermal correction to Enthalpy 0.220198 Eh
Thermal correction to Gibbs Free Energy 0.155884 Eh
Sum of electronic and zero-point Energies -1668.673935 Eh
Sum of electronic and thermal Energies -1668.657304 Eh
Sum of electronic and thermal Enthalpies -1668.656360 Eh
Sum of electronic and thermal Free Energies -1668.720673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3261 -12.4201 -0.9894 14.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0359 -134.6285 -109.0848 5.2383 -10.6936 -7.7318

JOB |

Energies

Energy Value Units
SCF Done: -1668.87655757 Eh

Energy Value Units
HF -1668.8765576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3261 -12.4201 -0.9894 14.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0359 -134.6285 -109.0848 5.2383 -10.6936 -7.7318

JOB |

Energies

Energy Value Units
SCF Done: -1668.87655757 Eh

Energy Value Units
HF -1668.8765576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3261 -12.4201 -0.9894 14.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0359 -134.6285 -109.0848 5.2383 -10.6936 -7.7318

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.94637578 Eh

Energy Value Units
HF -1668.9463758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3600 -12.3736 -0.9097 14.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1094 -133.9359 -108.7156 4.6416 -10.4329 -7.5830

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