GENERAL INFO

Title: Azamethiphos_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388830
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: -2034.79293646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5642 2.9972 -0.0189 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5425 -149.1310 -120.8164 12.1726 2.8277 -2.3651

JOB |

Energies

Energy Value Units
SCF Done: -2034.79293646 Eh
Zero-point correction 0.199784 Eh
Thermal correction to Energy 0.219000 Eh
Thermal correction to Enthalpy 0.219944 Eh
Thermal correction to Gibbs Free Energy 0.150237 Eh
Sum of electronic and zero-point Energies -2034.593152 Eh
Sum of electronic and thermal Energies -2034.573936 Eh
Sum of electronic and thermal Enthalpies -2034.572992 Eh
Sum of electronic and thermal Free Energies -2034.642699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5642 2.9972 -0.0189 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5425 -149.1310 -120.8164 12.1726 2.8277 -2.3651

JOB |

Energies

Energy Value Units
SCF Done: -2034.79293646 Eh

Energy Value Units
HF -2034.7929365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5642 2.9972 -0.0189 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5425 -149.1310 -120.8164 12.1726 2.8277 -2.3651

JOB |

Energies

Energy Value Units
SCF Done: -2034.79293646 Eh

Energy Value Units
HF -2034.7929365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5642 2.9972 -0.0189 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5425 -149.1310 -120.8164 12.1726 2.8277 -2.3651

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2034.89979192 Eh

Energy Value Units
HF -2034.8997919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4263 3.1098 0.1083 5.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0817 -148.0183 -120.1740 11.8892 3.1408 -2.5239

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