GENERAL INFO

Title: Prothiofos_CONF163_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387909
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: -2637.18881497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6541 2.6510 2.3448 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1900 -143.4440 -144.8980 -4.9540 7.1730 3.2541

JOB |

Energies

Energy Value Units
SCF Done: -2637.18881497 Eh
Zero-point correction 0.245862 Eh
Thermal correction to Energy 0.266791 Eh
Thermal correction to Enthalpy 0.267736 Eh
Thermal correction to Gibbs Free Energy 0.193428 Eh
Sum of electronic and zero-point Energies -2636.942953 Eh
Sum of electronic and thermal Energies -2636.922024 Eh
Sum of electronic and thermal Enthalpies -2636.921079 Eh
Sum of electronic and thermal Free Energies -2636.995387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6541 2.6510 2.3448 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1900 -143.4440 -144.8980 -4.9540 7.1730 3.2541

JOB |

Energies

Energy Value Units
SCF Done: -2637.18881497 Eh

Energy Value Units
HF -2637.188815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6541 2.6510 2.3448 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1900 -143.4440 -144.8980 -4.9540 7.1730 3.2541

JOB |

Energies

Energy Value Units
SCF Done: -2637.18881497 Eh

Energy Value Units
HF -2637.188815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6541 2.6510 2.3448 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1900 -143.4440 -144.8980 -4.9540 7.1730 3.2541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2637.27851827 Eh

Energy Value Units
HF -2637.2785183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7176 2.3252 2.2682 3.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5848 -142.5088 -144.0321 -5.4385 7.1151 3.5617

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