GENERAL INFO

Title: Azamethiphos_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388831
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: -2034.79294044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5896 3.0228 -0.0098 5.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7818 -149.0553 -120.8364 12.2671 2.8706 -2.3602

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Energies

Energy Value Units
SCF Done: -2034.79294044 Eh
Zero-point correction 0.199794 Eh
Thermal correction to Energy 0.219019 Eh
Thermal correction to Enthalpy 0.219963 Eh
Thermal correction to Gibbs Free Energy 0.150232 Eh
Sum of electronic and zero-point Energies -2034.593146 Eh
Sum of electronic and thermal Energies -2034.573922 Eh
Sum of electronic and thermal Enthalpies -2034.572977 Eh
Sum of electronic and thermal Free Energies -2034.642708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5896 3.0228 -0.0098 5.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7818 -149.0553 -120.8364 12.2671 2.8706 -2.3602

JOB |

Energies

Energy Value Units
SCF Done: -2034.79294044 Eh

Energy Value Units
HF -2034.7929404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5896 3.0228 -0.0098 5.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7818 -149.0553 -120.8364 12.2671 2.8706 -2.3602

JOB |

Energies

Energy Value Units
SCF Done: -2034.79294044 Eh

Energy Value Units
HF -2034.7929404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5896 3.0228 -0.0098 5.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7818 -149.0553 -120.8364 12.2671 2.8706 -2.3602

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.89981638 Eh

Energy Value Units
HF -2034.8998164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4498 3.1335 0.1172 5.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3095 -147.9442 -120.1953 11.9788 3.1831 -2.5192

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