GENERAL INFO

Title: Azinphos-methyl_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388797
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: -1916.31752119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3122 -3.4707 -0.1971 9.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2623 -127.3282 -133.8332 8.7735 -15.6904 -5.6548

JOB |

Energies

Energy Value Units
SCF Done: -1916.31752119 Eh
Zero-point correction 0.224447 Eh
Thermal correction to Energy 0.243553 Eh
Thermal correction to Enthalpy 0.244498 Eh
Thermal correction to Gibbs Free Energy 0.175976 Eh
Sum of electronic and zero-point Energies -1916.093074 Eh
Sum of electronic and thermal Energies -1916.073968 Eh
Sum of electronic and thermal Enthalpies -1916.073024 Eh
Sum of electronic and thermal Free Energies -1916.141545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3122 -3.4707 -0.1971 9.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2623 -127.3282 -133.8332 8.7735 -15.6904 -5.6548

JOB |

Energies

Energy Value Units
SCF Done: -1916.31752119 Eh

Energy Value Units
HF -1916.3175212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3122 -3.4707 -0.1971 9.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2623 -127.3282 -133.8332 8.7735 -15.6904 -5.6548

JOB |

Energies

Energy Value Units
SCF Done: -1916.31752119 Eh

Energy Value Units
HF -1916.3175212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3122 -3.4707 -0.1971 9.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2623 -127.3282 -133.8332 8.7735 -15.6904 -5.6548

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1916.41156075 Eh

Energy Value Units
HF -1916.4115608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2202 -3.3005 -0.3355 8.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5635 -126.5351 -133.1536 8.7427 -15.9003 -5.5939

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