GENERAL INFO

Title: Azamethiphos_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388833
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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: -2034.79293897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5866 3.0179 -0.0126 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7577 -149.0640 -120.8376 -12.2624 -2.8609 -2.3106

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Energies

Energy Value Units
SCF Done: -2034.79293897 Eh
Zero-point correction 0.199804 Eh
Thermal correction to Energy 0.219021 Eh
Thermal correction to Enthalpy 0.219966 Eh
Thermal correction to Gibbs Free Energy 0.150296 Eh
Sum of electronic and zero-point Energies -2034.593135 Eh
Sum of electronic and thermal Energies -2034.573918 Eh
Sum of electronic and thermal Enthalpies -2034.572973 Eh
Sum of electronic and thermal Free Energies -2034.642643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5866 3.0179 -0.0126 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7577 -149.0639 -120.8376 -12.2623 -2.8609 -2.3106

JOB |

Energies

Energy Value Units
SCF Done: -2034.79293897 Eh

Energy Value Units
HF -2034.792939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5866 3.0179 -0.0126 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7577 -149.0640 -120.8376 -12.2623 -2.8609 -2.3106

JOB |

Energies

Energy Value Units
SCF Done: -2034.79293897 Eh

Energy Value Units
HF -2034.792939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5866 3.0179 -0.0126 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7577 -149.0640 -120.8376 -12.2623 -2.8609 -2.3106

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2034.89981224 Eh

Energy Value Units
HF -2034.8998122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4472 3.1292 0.1139 5.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2868 -147.9534 -120.1957 -11.9751 -3.1731 -2.4705

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