GENERAL INFO

Title: Azinphos-methyl_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388803
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: -1916.31853759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6322 0.1733 -1.7364 5.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5133 -127.9381 -139.9517 22.1209 -10.1556 -4.4440

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Energies

Energy Value Units
SCF Done: -1916.31853759 Eh
Zero-point correction 0.224746 Eh
Thermal correction to Energy 0.243758 Eh
Thermal correction to Enthalpy 0.244702 Eh
Thermal correction to Gibbs Free Energy 0.176275 Eh
Sum of electronic and zero-point Energies -1916.093792 Eh
Sum of electronic and thermal Energies -1916.074780 Eh
Sum of electronic and thermal Enthalpies -1916.073836 Eh
Sum of electronic and thermal Free Energies -1916.142263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6322 0.1733 -1.7364 5.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5133 -127.9381 -139.9517 22.1209 -10.1556 -4.4440

JOB |

Energies

Energy Value Units
SCF Done: -1916.31853759 Eh

Energy Value Units
HF -1916.3185376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6322 0.1733 -1.7364 5.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5133 -127.9381 -139.9517 22.1209 -10.1556 -4.4440

JOB |

Energies

Energy Value Units
SCF Done: -1916.31853759 Eh

Energy Value Units
HF -1916.3185376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6322 0.1733 -1.7364 5.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5133 -127.9381 -139.9517 22.1209 -10.1556 -4.4440

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1916.41394532 Eh

Energy Value Units
HF -1916.4139453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6755 0.2021 -1.7526 5.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5410 -127.2087 -138.9004 21.7805 -9.9367 -3.9444

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