GENERAL INFO

Title: Malathion_CONF537_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388271
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: -1982.05671889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7351 0.9692 3.5006 5.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1970 -131.0574 -145.4535 -5.3118 -17.9629 10.4675

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Energies

Energy Value Units
SCF Done: -1982.05671889 Eh
Zero-point correction 0.298291 Eh
Thermal correction to Energy 0.322299 Eh
Thermal correction to Enthalpy 0.323243 Eh
Thermal correction to Gibbs Free Energy 0.242431 Eh
Sum of electronic and zero-point Energies -1981.758427 Eh
Sum of electronic and thermal Energies -1981.734420 Eh
Sum of electronic and thermal Enthalpies -1981.733476 Eh
Sum of electronic and thermal Free Energies -1981.814288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7351 0.9692 3.5006 5.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1970 -131.0574 -145.4535 -5.3118 -17.9629 10.4675

JOB |

Energies

Energy Value Units
SCF Done: -1982.05671889 Eh

Energy Value Units
HF -1982.0567189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7351 0.9692 3.5006 5.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1970 -131.0574 -145.4535 -5.3118 -17.9629 10.4675

JOB |

Energies

Energy Value Units
SCF Done: -1982.05671889 Eh

Energy Value Units
HF -1982.0567189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7351 0.9692 3.5006 5.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1970 -131.0574 -145.4535 -5.3118 -17.9629 10.4675

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1982.15347448 Eh

Energy Value Units
HF -1982.1534745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6241 1.0723 3.3780 5.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7525 -130.7708 -144.4027 -5.9783 -17.6224 10.4985

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