GENERAL INFO

Title: Thiacloprid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353046
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

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Energies

Energy Value Units
SCF Done: -1464.12312893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8837 -9.0318 0.7668 9.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4046 -112.5197 -101.3542 38.7362 -3.2540 0.1865

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Energies

Energy Value Units
SCF Done: -1464.12312893 Eh
Zero-point correction 0.182312 Eh
Thermal correction to Energy 0.196718 Eh
Thermal correction to Enthalpy 0.197662 Eh
Thermal correction to Gibbs Free Energy 0.136994 Eh
Sum of electronic and zero-point Energies -1463.940817 Eh
Sum of electronic and thermal Energies -1463.926411 Eh
Sum of electronic and thermal Enthalpies -1463.925466 Eh
Sum of electronic and thermal Free Energies -1463.986135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8838 -9.0318 0.7668 9.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4046 -112.5197 -101.3542 38.7362 -3.2540 0.1865

JOB |

Energies

Energy Value Units
SCF Done: -1464.12312893 Eh

Energy Value Units
HF -1464.1231289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8837 -9.0318 0.7668 9.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4046 -112.5197 -101.3542 38.7362 -3.2540 0.1865

JOB |

Energies

Energy Value Units
SCF Done: -1464.12312893 Eh

Energy Value Units
HF -1464.1231289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8837 -9.0318 0.7668 9.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4046 -112.5197 -101.3542 38.7362 -3.2540 0.1865

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1464.17705079 Eh

Energy Value Units
HF -1464.1770508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9848 -9.0357 0.8052 9.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4876 -112.3313 -100.9949 38.6274 -3.1287 0.3326

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