GENERAL INFO

Title: Diazinon_CONF122_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388582
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: -1545.07229674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 1.6946 -6.7799 7.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3674 -109.6953 -140.0853 -3.1036 -15.3793 0.4136

JOB |

Energies

Energy Value Units
SCF Done: -1545.07229674 Eh
Zero-point correction 0.326889 Eh
Thermal correction to Energy 0.349437 Eh
Thermal correction to Enthalpy 0.350381 Eh
Thermal correction to Gibbs Free Energy 0.272893 Eh
Sum of electronic and zero-point Energies -1544.745408 Eh
Sum of electronic and thermal Energies -1544.722860 Eh
Sum of electronic and thermal Enthalpies -1544.721916 Eh
Sum of electronic and thermal Free Energies -1544.799404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 1.6946 -6.7799 7.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3674 -109.6953 -140.0853 -3.1036 -15.3793 0.4136

JOB |

Energies

Energy Value Units
SCF Done: -1545.07229674 Eh

Energy Value Units
HF -1545.0722967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 1.6946 -6.7799 7.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3674 -109.6953 -140.0853 -3.1036 -15.3793 0.4136

JOB |

Energies

Energy Value Units
SCF Done: -1545.07229674 Eh

Energy Value Units
HF -1545.0722967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7138 1.6946 -6.7799 7.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3674 -109.6953 -140.0853 -3.1036 -15.3793 0.4136

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1545.16489841 Eh

Energy Value Units
HF -1545.1648984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7968 1.8270 -6.7078 6.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7536 -109.4855 -139.4354 -2.6002 -14.9366 0.6401

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