GENERAL INFO

Title: Diazinon_CONF84_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388578
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: -1545.07251073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3601 -2.1820 -2.3323 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6022 -104.5959 -139.1751 -8.2011 -0.6912 -0.6340

JOB |

Energies

Energy Value Units
SCF Done: -1545.07251073 Eh
Zero-point correction 0.327296 Eh
Thermal correction to Energy 0.349709 Eh
Thermal correction to Enthalpy 0.350654 Eh
Thermal correction to Gibbs Free Energy 0.274393 Eh
Sum of electronic and zero-point Energies -1544.745215 Eh
Sum of electronic and thermal Energies -1544.722801 Eh
Sum of electronic and thermal Enthalpies -1544.721857 Eh
Sum of electronic and thermal Free Energies -1544.798118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3601 -2.1820 -2.3323 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6022 -104.5959 -139.1751 -8.2011 -0.6912 -0.6340

JOB |

Energies

Energy Value Units
SCF Done: -1545.07251073 Eh

Energy Value Units
HF -1545.0725107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3601 -2.1820 -2.3323 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6022 -104.5959 -139.1751 -8.2011 -0.6912 -0.6340

JOB |

Energies

Energy Value Units
SCF Done: -1545.07251073 Eh

Energy Value Units
HF -1545.0725107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3601 -2.1820 -2.3323 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6022 -104.5959 -139.1751 -8.2011 -0.6912 -0.6340

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.16473877 Eh

Energy Value Units
HF -1545.1647388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2010 -2.1561 -2.5688 3.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8661 -104.6674 -138.4655 -7.9722 -1.3074 -0.7452

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