GENERAL INFO

Title: Ethoprophos_CONF918_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388445
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: -1604.81732949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7059 -4.6996 -2.0693 6.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5347 -98.2468 -112.8245 12.1644 5.7950 -2.1984

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Energies

Energy Value Units
SCF Done: -1604.81732949 Eh
Zero-point correction 0.268407 Eh
Thermal correction to Energy 0.286850 Eh
Thermal correction to Enthalpy 0.287794 Eh
Thermal correction to Gibbs Free Energy 0.219812 Eh
Sum of electronic and zero-point Energies -1604.548922 Eh
Sum of electronic and thermal Energies -1604.530480 Eh
Sum of electronic and thermal Enthalpies -1604.529535 Eh
Sum of electronic and thermal Free Energies -1604.597518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7059 -4.6996 -2.0693 6.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5347 -98.2468 -112.8245 12.1644 5.7950 -2.1984

JOB |

Energies

Energy Value Units
SCF Done: -1604.81732949 Eh

Energy Value Units
HF -1604.8173295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7059 -4.6996 -2.0693 6.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5347 -98.2468 -112.8245 12.1644 5.7950 -2.1984

JOB |

Energies

Energy Value Units
SCF Done: -1604.81732949 Eh

Energy Value Units
HF -1604.8173295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7059 -4.6996 -2.0693 6.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5347 -98.2468 -112.8245 12.1644 5.7950 -2.1984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.88832045 Eh

Energy Value Units
HF -1604.8883204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6905 -4.6651 -2.1393 6.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2776 -97.8868 -111.7672 11.9688 5.5671 -2.3690

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