GENERAL INFO

Title: Malathion_CONF891_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388268
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: -1982.05817838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1109 3.9908 1.6745 5.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5545 -130.8606 -133.0339 -26.1534 -0.5742 2.2156

JOB |

Energies

Energy Value Units
SCF Done: -1982.05817838 Eh
Zero-point correction 0.297980 Eh
Thermal correction to Energy 0.322345 Eh
Thermal correction to Enthalpy 0.323289 Eh
Thermal correction to Gibbs Free Energy 0.240656 Eh
Sum of electronic and zero-point Energies -1981.760198 Eh
Sum of electronic and thermal Energies -1981.735834 Eh
Sum of electronic and thermal Enthalpies -1981.734889 Eh
Sum of electronic and thermal Free Energies -1981.817522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1109 3.9908 1.6745 5.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5545 -130.8606 -133.0339 -26.1534 -0.5742 2.2156

JOB |

Energies

Energy Value Units
SCF Done: -1982.05817838 Eh

Energy Value Units
HF -1982.0581784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1109 3.9908 1.6745 5.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5545 -130.8606 -133.0339 -26.1534 -0.5742 2.2156

JOB |

Energies

Energy Value Units
SCF Done: -1982.05817838 Eh

Energy Value Units
HF -1982.0581784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1109 3.9908 1.6745 5.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5545 -130.8606 -133.0339 -26.1534 -0.5742 2.2156

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1982.15499823 Eh

Energy Value Units
HF -1982.1549982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1728 3.8772 1.8113 5.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7422 -130.1919 -132.3267 -26.3558 -0.9589 2.2802

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