GENERAL INFO

Title: Azinphos-methyl_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388804
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

JOB |

Energies

Energy Value Units
SCF Done: -1916.31948744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8589 -3.4476 -0.6697 8.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5593 -132.1034 -130.2246 -6.1929 17.8729 -5.3966

JOB |

Energies

Energy Value Units
SCF Done: -1916.31948744 Eh
Zero-point correction 0.224354 Eh
Thermal correction to Energy 0.243581 Eh
Thermal correction to Enthalpy 0.244526 Eh
Thermal correction to Gibbs Free Energy 0.174972 Eh
Sum of electronic and zero-point Energies -1916.095134 Eh
Sum of electronic and thermal Energies -1916.075906 Eh
Sum of electronic and thermal Enthalpies -1916.074962 Eh
Sum of electronic and thermal Free Energies -1916.144516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8589 -3.4476 -0.6697 8.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5593 -132.1034 -130.2246 -6.1929 17.8729 -5.3966

JOB |

Energies

Energy Value Units
SCF Done: -1916.31948744 Eh

Energy Value Units
HF -1916.3194874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8589 -3.4476 -0.6697 8.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5593 -132.1034 -130.2246 -6.1929 17.8729 -5.3966

JOB |

Energies

Energy Value Units
SCF Done: -1916.31948744 Eh

Energy Value Units
HF -1916.3194874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8589 -3.4476 -0.6697 8.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5593 -132.1034 -130.2246 -6.1929 17.8729 -5.3966

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1916.41376176 Eh

Energy Value Units
HF -1916.4137618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7277 -3.3724 -0.8929 8.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9276 -131.4317 -129.5182 -6.3727 17.9294 -5.3234

Report data Creative Commons License
This HTML file Creative Commons License