GENERAL INFO

Title: Ethoprophos_CONF537_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388449
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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: -1604.81731449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9493 4.5411 -2.7865 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9907 -105.2981 -113.8163 -0.3500 0.5742 3.1662

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Energies

Energy Value Units
SCF Done: -1604.81731449 Eh
Zero-point correction 0.268869 Eh
Thermal correction to Energy 0.286995 Eh
Thermal correction to Enthalpy 0.287939 Eh
Thermal correction to Gibbs Free Energy 0.220546 Eh
Sum of electronic and zero-point Energies -1604.548445 Eh
Sum of electronic and thermal Energies -1604.530320 Eh
Sum of electronic and thermal Enthalpies -1604.529376 Eh
Sum of electronic and thermal Free Energies -1604.596769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9493 4.5411 -2.7865 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9907 -105.2981 -113.8163 -0.3500 0.5742 3.1662

JOB |

Energies

Energy Value Units
SCF Done: -1604.81731449 Eh

Energy Value Units
HF -1604.8173145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9493 4.5411 -2.7865 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9907 -105.2981 -113.8163 -0.3500 0.5742 3.1662

JOB |

Energies

Energy Value Units
SCF Done: -1604.81731449 Eh

Energy Value Units
HF -1604.8173145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9493 4.5411 -2.7865 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9907 -105.2981 -113.8163 -0.3500 0.5742 3.1662

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1604.88820278 Eh

Energy Value Units
HF -1604.8882028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9325 4.4869 -2.8702 5.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9429 -104.7408 -112.6228 -0.3198 0.4407 3.1577

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