GENERAL INFO

Title: Malathion_CONF889_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388269
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H19O6PS2
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: -1982.06008688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0650 3.1170 3.0697 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0288 -125.5221 -132.5641 25.1634 5.9492 -1.2609

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Energies

Energy Value Units
SCF Done: -1982.06008688 Eh
Zero-point correction 0.298295 Eh
Thermal correction to Energy 0.322434 Eh
Thermal correction to Enthalpy 0.323378 Eh
Thermal correction to Gibbs Free Energy 0.241736 Eh
Sum of electronic and zero-point Energies -1981.761792 Eh
Sum of electronic and thermal Energies -1981.737653 Eh
Sum of electronic and thermal Enthalpies -1981.736709 Eh
Sum of electronic and thermal Free Energies -1981.818351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0650 3.1170 3.0697 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0288 -125.5221 -132.5641 25.1634 5.9492 -1.2609

JOB |

Energies

Energy Value Units
SCF Done: -1982.06008688 Eh

Energy Value Units
HF -1982.0600869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0650 3.1170 3.0697 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0288 -125.5221 -132.5641 25.1634 5.9492 -1.2609

JOB |

Energies

Energy Value Units
SCF Done: -1982.06008688 Eh

Energy Value Units
HF -1982.0600869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0650 3.1170 3.0697 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0288 -125.5221 -132.5641 25.1634 5.9492 -1.2609

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1982.15669235 Eh

Energy Value Units
HF -1982.1566924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1392 2.9991 3.0008 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3886 -124.7607 -131.8188 25.3225 5.8597 -1.4141

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