GENERAL INFO

Title: Thiacloprid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353044
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: -1464.12229981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6492 10.9833 6.3459 13.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1335 -116.2196 -101.7623 33.0928 -7.9899 -4.7130

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Energies

Energy Value Units
SCF Done: -1464.12229981 Eh
Zero-point correction 0.182322 Eh
Thermal correction to Energy 0.196655 Eh
Thermal correction to Enthalpy 0.197600 Eh
Thermal correction to Gibbs Free Energy 0.137835 Eh
Sum of electronic and zero-point Energies -1463.939978 Eh
Sum of electronic and thermal Energies -1463.925644 Eh
Sum of electronic and thermal Enthalpies -1463.924700 Eh
Sum of electronic and thermal Free Energies -1463.984465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6492 10.9833 6.3459 13.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1335 -116.2196 -101.7623 33.0928 -7.9899 -4.7130

JOB |

Energies

Energy Value Units
SCF Done: -1464.12229981 Eh

Energy Value Units
HF -1464.1222998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6492 10.9833 6.3459 13.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1335 -116.2196 -101.7623 33.0928 -7.9899 -4.7130

JOB |

Energies

Energy Value Units
SCF Done: -1464.12229981 Eh

Energy Value Units
HF -1464.1222998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6492 10.9833 6.3459 13.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1335 -116.2196 -101.7623 33.0928 -7.9899 -4.7130

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1464.17619656 Eh

Energy Value Units
HF -1464.1761966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6830 10.9226 6.2517 13.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7289 -115.9168 -101.3999 33.1977 -7.6442 -4.7606

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