GENERAL INFO

Title: Thiamethoxam_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353023
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: -1668.87647439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0624 -12.3084 3.0141 15.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1115 -138.4309 -119.9801 13.6903 14.5882 -10.7922

JOB |

Energies

Energy Value Units
SCF Done: -1668.87647439 Eh
Zero-point correction 0.202705 Eh
Thermal correction to Energy 0.219150 Eh
Thermal correction to Enthalpy 0.220094 Eh
Thermal correction to Gibbs Free Energy 0.155928 Eh
Sum of electronic and zero-point Energies -1668.673770 Eh
Sum of electronic and thermal Energies -1668.657325 Eh
Sum of electronic and thermal Enthalpies -1668.656381 Eh
Sum of electronic and thermal Free Energies -1668.720546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0624 -12.3084 3.0141 15.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1115 -138.4309 -119.9801 13.6903 14.5882 -10.7922

JOB |

Energies

Energy Value Units
SCF Done: -1668.87647439 Eh

Energy Value Units
HF -1668.8764744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0624 -12.3084 3.0141 15.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1115 -138.4309 -119.9801 13.6903 14.5882 -10.7922

JOB |

Energies

Energy Value Units
SCF Done: -1668.87647439 Eh

Energy Value Units
HF -1668.8764744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0624 -12.3084 3.0141 15.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1115 -138.4309 -119.9801 13.6903 14.5882 -10.7922

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.94629618 Eh

Energy Value Units
HF -1668.9462962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9581 -12.3003 2.9314 14.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4936 -137.5864 -119.1478 13.6775 14.2599 -10.4213

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