GENERAL INFO

Title: Thiacloprid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353047
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: -1464.12362812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1013 -9.7676 1.8456 10.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7203 -113.6911 -103.7939 41.4224 0.4925 0.4966

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Energies

Energy Value Units
SCF Done: -1464.12362812 Eh
Zero-point correction 0.182522 Eh
Thermal correction to Energy 0.196793 Eh
Thermal correction to Enthalpy 0.197737 Eh
Thermal correction to Gibbs Free Energy 0.138211 Eh
Sum of electronic and zero-point Energies -1463.941106 Eh
Sum of electronic and thermal Energies -1463.926835 Eh
Sum of electronic and thermal Enthalpies -1463.925891 Eh
Sum of electronic and thermal Free Energies -1463.985417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1013 -9.7676 1.8456 10.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7202 -113.6911 -103.7939 41.4224 0.4925 0.4966

JOB |

Energies

Energy Value Units
SCF Done: -1464.12362812 Eh

Energy Value Units
HF -1464.1236281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1013 -9.7676 1.8456 10.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7203 -113.6911 -103.7939 41.4224 0.4924 0.4966

JOB |

Energies

Energy Value Units
SCF Done: -1464.12362812 Eh

Energy Value Units
HF -1464.1236281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1013 -9.7676 1.8456 10.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7203 -113.6911 -103.7939 41.4224 0.4924 0.4966

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1464.17749753 Eh

Energy Value Units
HF -1464.1774975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2007 -9.7880 1.8663 10.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8838 -113.5948 -103.3503 41.2444 0.5128 0.5814

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