GENERAL INFO

Title: Diazinon_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388581
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H21N2O3PS
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: -1545.07091028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 1.8741 -1.7901 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3531 -104.2423 -137.3925 -0.3051 0.5028 3.3946

JOB |

Energies

Energy Value Units
SCF Done: -1545.07091028 Eh
Zero-point correction 0.327075 Eh
Thermal correction to Energy 0.349526 Eh
Thermal correction to Enthalpy 0.350470 Eh
Thermal correction to Gibbs Free Energy 0.272493 Eh
Sum of electronic and zero-point Energies -1544.743835 Eh
Sum of electronic and thermal Energies -1544.721384 Eh
Sum of electronic and thermal Enthalpies -1544.720440 Eh
Sum of electronic and thermal Free Energies -1544.798418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 1.8741 -1.7901 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3530 -104.2423 -137.3925 -0.3051 0.5028 3.3946

JOB |

Energies

Energy Value Units
SCF Done: -1545.07091028 Eh

Energy Value Units
HF -1545.0709103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 1.8741 -1.7901 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3531 -104.2423 -137.3925 -0.3051 0.5028 3.3946

JOB |

Energies

Energy Value Units
SCF Done: -1545.07091028 Eh

Energy Value Units
HF -1545.0709103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8861 1.8741 -1.7901 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3531 -104.2423 -137.3925 -0.3051 0.5028 3.3946

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.16324027 Eh

Energy Value Units
HF -1545.1632403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9447 1.9148 -2.0743 2.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9376 -104.3898 -136.6053 -0.4454 1.1137 3.2664

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