GENERAL INFO

Title: Thiacloprid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353043
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: -1464.12133487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -15.2848 1.1995 15.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9824 -126.0921 -100.5951 -25.9158 5.0842 5.1221

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Energies

Energy Value Units
SCF Done: -1464.12133487 Eh
Zero-point correction 0.182382 Eh
Thermal correction to Energy 0.196731 Eh
Thermal correction to Enthalpy 0.197675 Eh
Thermal correction to Gibbs Free Energy 0.137895 Eh
Sum of electronic and zero-point Energies -1463.938952 Eh
Sum of electronic and thermal Energies -1463.924604 Eh
Sum of electronic and thermal Enthalpies -1463.923660 Eh
Sum of electronic and thermal Free Energies -1463.983440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -15.2848 1.1995 15.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9824 -126.0921 -100.5951 -25.9158 5.0842 5.1221

JOB |

Energies

Energy Value Units
SCF Done: -1464.12133487 Eh

Energy Value Units
HF -1464.1213349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -15.2848 1.1995 15.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9824 -126.0921 -100.5951 -25.9158 5.0842 5.1221

JOB |

Energies

Energy Value Units
SCF Done: -1464.12133487 Eh

Energy Value Units
HF -1464.1213349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3535 -15.2848 1.1995 15.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9824 -126.0921 -100.5951 -25.9158 5.0842 5.1221

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1464.17526328 Eh

Energy Value Units
HF -1464.1752633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2450 -15.1765 1.2355 15.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2329 -125.9268 -100.3054 -26.0317 4.8704 5.1011

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