GENERAL INFO

Title: Diazinon_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388579
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: -1545.07167885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4893 -2.5772 -6.1122 6.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4706 -109.4502 -138.0151 2.7982 -14.8075 -3.2420

JOB |

Energies

Energy Value Units
SCF Done: -1545.07167885 Eh
Zero-point correction 0.326950 Eh
Thermal correction to Energy 0.349523 Eh
Thermal correction to Enthalpy 0.350467 Eh
Thermal correction to Gibbs Free Energy 0.272050 Eh
Sum of electronic and zero-point Energies -1544.744729 Eh
Sum of electronic and thermal Energies -1544.722156 Eh
Sum of electronic and thermal Enthalpies -1544.721212 Eh
Sum of electronic and thermal Free Energies -1544.799629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4893 -2.5772 -6.1122 6.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4706 -109.4502 -138.0150 2.7982 -14.8075 -3.2420

JOB |

Energies

Energy Value Units
SCF Done: -1545.07167885 Eh

Energy Value Units
HF -1545.0716789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4893 -2.5772 -6.1122 6.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4706 -109.4502 -138.0151 2.7982 -14.8075 -3.2420

JOB |

Energies

Energy Value Units
SCF Done: -1545.07167885 Eh

Energy Value Units
HF -1545.0716789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4893 -2.5772 -6.1122 6.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4706 -109.4502 -138.0151 2.7982 -14.8075 -3.2420

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.16434755 Eh

Energy Value Units
HF -1545.1643475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5527 -2.6750 -6.0688 6.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9638 -109.3347 -137.3959 2.3783 -14.3305 -3.3945

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