GENERAL INFO

Title: Thiacloprid_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353039
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9ClN4S
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: -1464.11791492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8527 12.6325 6.3466 14.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7128 -119.8132 -100.6894 35.4637 -10.3407 -4.4728

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Energies

Energy Value Units
SCF Done: -1464.11791492 Eh
Zero-point correction 0.182217 Eh
Thermal correction to Energy 0.196555 Eh
Thermal correction to Enthalpy 0.197499 Eh
Thermal correction to Gibbs Free Energy 0.137791 Eh
Sum of electronic and zero-point Energies -1463.935698 Eh
Sum of electronic and thermal Energies -1463.921360 Eh
Sum of electronic and thermal Enthalpies -1463.920416 Eh
Sum of electronic and thermal Free Energies -1463.980124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8527 12.6325 6.3466 14.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7128 -119.8132 -100.6894 35.4637 -10.3407 -4.4728

JOB |

Energies

Energy Value Units
SCF Done: -1464.11791492 Eh

Energy Value Units
HF -1464.1179149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8527 12.6325 6.3466 14.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7128 -119.8132 -100.6894 35.4637 -10.3407 -4.4728

JOB |

Energies

Energy Value Units
SCF Done: -1464.11791492 Eh

Energy Value Units
HF -1464.1179149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8527 12.6325 6.3466 14.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7128 -119.8132 -100.6894 35.4637 -10.3407 -4.4728

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1464.17168223 Eh

Energy Value Units
HF -1464.1716822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8793 12.5927 6.2710 14.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3093 -119.5294 -100.3196 35.5271 -10.0147 -4.5168

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