GENERAL INFO

Title: Azinphos-methyl_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388801
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H12N3O3PS2
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: -1916.31853401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6401 0.1464 -1.7374 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4858 -128.0591 -139.8049 21.9329 -10.4712 -4.5863

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Energies

Energy Value Units
SCF Done: -1916.31853401 Eh
Zero-point correction 0.224800 Eh
Thermal correction to Energy 0.243771 Eh
Thermal correction to Enthalpy 0.244716 Eh
Thermal correction to Gibbs Free Energy 0.176623 Eh
Sum of electronic and zero-point Energies -1916.093734 Eh
Sum of electronic and thermal Energies -1916.074763 Eh
Sum of electronic and thermal Enthalpies -1916.073818 Eh
Sum of electronic and thermal Free Energies -1916.141911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6401 0.1464 -1.7374 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4858 -128.0591 -139.8049 21.9329 -10.4712 -4.5863

JOB |

Energies

Energy Value Units
SCF Done: -1916.31853401 Eh

Energy Value Units
HF -1916.318534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6401 0.1464 -1.7374 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4858 -128.0591 -139.8049 21.9329 -10.4712 -4.5863

JOB |

Energies

Energy Value Units
SCF Done: -1916.31853401 Eh

Energy Value Units
HF -1916.318534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6401 0.1464 -1.7374 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4858 -128.0591 -139.8049 21.9329 -10.4712 -4.5863

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1916.41393769 Eh

Energy Value Units
HF -1916.4139377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6838 0.1750 -1.7538 5.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5181 -127.3153 -138.7681 21.5975 -10.2467 -4.0854

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