GENERAL INFO

Title: Azinphos-methyl_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388802
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: -1916.31933059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8626 3.3597 -0.3174 8.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6379 -128.1727 -133.3427 7.8663 15.1889 5.3178

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Energies

Energy Value Units
SCF Done: -1916.31933059 Eh
Zero-point correction 0.224498 Eh
Thermal correction to Energy 0.243624 Eh
Thermal correction to Enthalpy 0.244568 Eh
Thermal correction to Gibbs Free Energy 0.176003 Eh
Sum of electronic and zero-point Energies -1916.094832 Eh
Sum of electronic and thermal Energies -1916.075706 Eh
Sum of electronic and thermal Enthalpies -1916.074762 Eh
Sum of electronic and thermal Free Energies -1916.143327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8626 3.3597 -0.3174 8.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6379 -128.1727 -133.3428 7.8663 15.1889 5.3178

JOB |

Energies

Energy Value Units
SCF Done: -1916.31933059 Eh

Energy Value Units
HF -1916.3193306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8626 3.3597 -0.3174 8.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6379 -128.1727 -133.3428 7.8663 15.1889 5.3178

JOB |

Energies

Energy Value Units
SCF Done: -1916.31933059 Eh

Energy Value Units
HF -1916.3193306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8626 3.3597 -0.3174 8.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6379 -128.1727 -133.3428 7.8663 15.1889 5.3178

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1916.41379096 Eh

Energy Value Units
HF -1916.413791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7589 3.1868 -0.4461 8.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8886 -127.3863 -132.6836 7.8369 15.3671 5.2367

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