GENERAL INFO

Title: Thiacloprid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353045
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1464.12283120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9532 -15.6254 2.3973 15.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9664 -118.9440 -104.1847 -23.7650 -1.5572 2.5836

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Energies

Energy Value Units
SCF Done: -1464.12283120 Eh
Zero-point correction 0.182665 Eh
Thermal correction to Energy 0.196896 Eh
Thermal correction to Enthalpy 0.197841 Eh
Thermal correction to Gibbs Free Energy 0.138487 Eh
Sum of electronic and zero-point Energies -1463.940166 Eh
Sum of electronic and thermal Energies -1463.925935 Eh
Sum of electronic and thermal Enthalpies -1463.924991 Eh
Sum of electronic and thermal Free Energies -1463.984344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9532 -15.6254 2.3973 15.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9664 -118.9440 -104.1847 -23.7650 -1.5572 2.5836

JOB |

Energies

Energy Value Units
SCF Done: -1464.12283120 Eh

Energy Value Units
HF -1464.1228312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9532 -15.6254 2.3973 15.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9664 -118.9440 -104.1847 -23.7650 -1.5572 2.5836

JOB |

Energies

Energy Value Units
SCF Done: -1464.12283120 Eh

Energy Value Units
HF -1464.1228312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9532 -15.6254 2.3973 15.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9664 -118.9440 -104.1847 -23.7650 -1.5572 2.5836

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1464.17668366 Eh

Energy Value Units
HF -1464.1766837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0094 -15.4935 2.4062 15.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4413 -118.7971 -103.7277 -24.0983 -1.5576 2.5646

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