GENERAL INFO

Title: Diazinon_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388580
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: -1545.07126547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0256 0.5367 -2.7308 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1984 -114.0395 -138.0624 -5.4368 2.6327 -1.8706

JOB |

Energies

Energy Value Units
SCF Done: -1545.07126547 Eh
Zero-point correction 0.327520 Eh
Thermal correction to Energy 0.349743 Eh
Thermal correction to Enthalpy 0.350688 Eh
Thermal correction to Gibbs Free Energy 0.275015 Eh
Sum of electronic and zero-point Energies -1544.743745 Eh
Sum of electronic and thermal Energies -1544.721522 Eh
Sum of electronic and thermal Enthalpies -1544.720578 Eh
Sum of electronic and thermal Free Energies -1544.796250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0256 0.5367 -2.7308 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1984 -114.0395 -138.0624 -5.4368 2.6327 -1.8706

JOB |

Energies

Energy Value Units
SCF Done: -1545.07126547 Eh

Energy Value Units
HF -1545.0712655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0256 0.5367 -2.7308 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1984 -114.0395 -138.0624 -5.4368 2.6327 -1.8706

JOB |

Energies

Energy Value Units
SCF Done: -1545.07126547 Eh

Energy Value Units
HF -1545.0712655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0256 0.5367 -2.7308 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1984 -114.0395 -138.0624 -5.4368 2.6327 -1.8706

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.16359478 Eh

Energy Value Units
HF -1545.1635948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0500 0.3373 -2.9454 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3859 -113.3799 -137.3914 -5.0300 3.0786 -1.6229

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