GENERAL INFO

Title: Thiamethoxam_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353025
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: -1668.87655741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3367 -12.4159 -0.9904 14.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0249 -134.6030 -109.0944 -5.2573 10.6863 -7.7375

JOB |

Energies

Energy Value Units
SCF Done: -1668.87655741 Eh
Zero-point correction 0.202622 Eh
Thermal correction to Energy 0.219254 Eh
Thermal correction to Enthalpy 0.220198 Eh
Thermal correction to Gibbs Free Energy 0.155876 Eh
Sum of electronic and zero-point Energies -1668.673935 Eh
Sum of electronic and thermal Energies -1668.657303 Eh
Sum of electronic and thermal Enthalpies -1668.656359 Eh
Sum of electronic and thermal Free Energies -1668.720682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3367 -12.4159 -0.9904 14.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0249 -134.6030 -109.0944 -5.2573 10.6863 -7.7375

JOB |

Energies

Energy Value Units
SCF Done: -1668.87655741 Eh

Energy Value Units
HF -1668.8765574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3367 -12.4159 -0.9904 14.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0250 -134.6030 -109.0944 -5.2573 10.6863 -7.7375

JOB |

Energies

Energy Value Units
SCF Done: -1668.87655741 Eh

Energy Value Units
HF -1668.8765574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3367 -12.4159 -0.9904 14.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0250 -134.6030 -109.0944 -5.2573 10.6863 -7.7375

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1668.94637567 Eh

Energy Value Units
HF -1668.9463757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3707 -12.3694 -0.9107 14.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0982 -133.9111 -108.7251 -4.6603 10.4255 -7.5885

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