GENERAL INFO

Title: Prothiofos_CONF687_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387906
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
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: -2637.18853602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2898 2.2728 -6.0229 6.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3278 -129.5786 -156.0328 -1.2020 11.1192 3.3757

JOB |

Energies

Energy Value Units
SCF Done: -2637.18853602 Eh
Zero-point correction 0.246243 Eh
Thermal correction to Energy 0.267036 Eh
Thermal correction to Enthalpy 0.267980 Eh
Thermal correction to Gibbs Free Energy 0.194536 Eh
Sum of electronic and zero-point Energies -2636.942293 Eh
Sum of electronic and thermal Energies -2636.921500 Eh
Sum of electronic and thermal Enthalpies -2636.920556 Eh
Sum of electronic and thermal Free Energies -2636.994000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2898 2.2728 -6.0229 6.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3278 -129.5786 -156.0328 -1.2020 11.1192 3.3757

JOB |

Energies

Energy Value Units
SCF Done: -2637.18853603 Eh

Energy Value Units
HF -2637.188536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2898 2.2728 -6.0229 6.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3278 -129.5786 -156.0328 -1.2020 11.1192 3.3757

JOB |

Energies

Energy Value Units
SCF Done: -2637.18853603 Eh

Energy Value Units
HF -2637.188536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2898 2.2728 -6.0229 6.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3278 -129.5786 -156.0328 -1.2020 11.1192 3.3757

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2637.27801612 Eh

Energy Value Units
HF -2637.2780161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5151 2.3183 -6.0996 6.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5981 -129.3734 -155.1403 -1.3228 11.1060 3.3468

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