GENERAL INFO

Title: Thiacloprid_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353040
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

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Energies

Energy Value Units
SCF Done: -1464.11885439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4832 -14.6914 3.8382 15.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1413 -121.1633 -101.6635 -31.6180 -15.9420 -1.1201

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Energies

Energy Value Units
SCF Done: -1464.11885439 Eh
Zero-point correction 0.182513 Eh
Thermal correction to Energy 0.196765 Eh
Thermal correction to Enthalpy 0.197710 Eh
Thermal correction to Gibbs Free Energy 0.138335 Eh
Sum of electronic and zero-point Energies -1463.936341 Eh
Sum of electronic and thermal Energies -1463.922089 Eh
Sum of electronic and thermal Enthalpies -1463.921145 Eh
Sum of electronic and thermal Free Energies -1463.980519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4832 -14.6914 3.8382 15.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1413 -121.1633 -101.6635 -31.6180 -15.9420 -1.1201

JOB |

Energies

Energy Value Units
SCF Done: -1464.11885439 Eh

Energy Value Units
HF -1464.1188544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4832 -14.6914 3.8382 15.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1413 -121.1633 -101.6635 -31.6180 -15.9421 -1.1201

JOB |

Energies

Energy Value Units
SCF Done: -1464.11885439 Eh

Energy Value Units
HF -1464.1188544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4832 -14.6914 3.8382 15.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1413 -121.1633 -101.6635 -31.6180 -15.9421 -1.1201

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1464.17259984 Eh

Energy Value Units
HF -1464.1725998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5146 -14.6313 3.7746 15.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8161 -120.8879 -101.2633 -31.8125 -15.6519 -1.0848

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