GENERAL INFO

Title: Azinphos-methyl_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388798
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1916.31740208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1367 -0.2314 2.0970 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0019 -131.6310 -140.9295 -22.6788 17.3168 -10.9692

JOB |

Energies

Energy Value Units
SCF Done: -1916.31740207 Eh
Zero-point correction 0.224639 Eh
Thermal correction to Energy 0.243674 Eh
Thermal correction to Enthalpy 0.244618 Eh
Thermal correction to Gibbs Free Energy 0.176130 Eh
Sum of electronic and zero-point Energies -1916.092763 Eh
Sum of electronic and thermal Energies -1916.073728 Eh
Sum of electronic and thermal Enthalpies -1916.072784 Eh
Sum of electronic and thermal Free Energies -1916.141272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1367 -0.2314 2.0970 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0019 -131.6310 -140.9295 -22.6788 17.3168 -10.9692

JOB |

Energies

Energy Value Units
SCF Done: -1916.31740208 Eh

Energy Value Units
HF -1916.3174021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1367 -0.2314 2.0970 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0019 -131.6310 -140.9295 -22.6788 17.3168 -10.9692

JOB |

Energies

Energy Value Units
SCF Done: -1916.31740208 Eh

Energy Value Units
HF -1916.3174021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1367 -0.2314 2.0970 6.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0019 -131.6310 -140.9295 -22.6788 17.3168 -10.9692

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1916.41257989 Eh

Energy Value Units
HF -1916.4125799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1290 -0.1795 2.3108 6.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3524 -130.8646 -139.7209 -22.4116 16.9702 -10.4254

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