GENERAL INFO

Title: Prothiofos_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387905
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: -2637.18891747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 2.6309 -4.7594 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4423 -132.1115 -148.2109 14.9353 -8.4977 5.9745

JOB |

Energies

Energy Value Units
SCF Done: -2637.18891747 Eh
Zero-point correction 0.246098 Eh
Thermal correction to Energy 0.266974 Eh
Thermal correction to Enthalpy 0.267918 Eh
Thermal correction to Gibbs Free Energy 0.193944 Eh
Sum of electronic and zero-point Energies -2636.942820 Eh
Sum of electronic and thermal Energies -2636.921944 Eh
Sum of electronic and thermal Enthalpies -2636.921000 Eh
Sum of electronic and thermal Free Energies -2636.994974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 2.6309 -4.7594 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4423 -132.1115 -148.2109 14.9353 -8.4977 5.9745

JOB |

Energies

Energy Value Units
SCF Done: -2637.18891747 Eh

Energy Value Units
HF -2637.1889175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 2.6309 -4.7594 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4423 -132.1115 -148.2109 14.9353 -8.4977 5.9745

JOB |

Energies

Energy Value Units
SCF Done: -2637.18891747 Eh

Energy Value Units
HF -2637.1889175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 2.6309 -4.7594 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4423 -132.1115 -148.2109 14.9353 -8.4977 5.9745

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2637.27833123 Eh

Energy Value Units
HF -2637.2783312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2513 2.6837 -4.5750 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7676 -131.4920 -147.1020 14.8390 -8.3814 6.0451

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