GENERAL INFO

Title: Oxydemeton-methyl_CONF317_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388116
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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: -1676.61986749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 6.0961 2.0727 7.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8579 -94.9416 -108.6953 21.9250 14.1429 -7.0673

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Energies

Energy Value Units
SCF Done: -1676.61986749 Eh
Zero-point correction 0.219535 Eh
Thermal correction to Energy 0.237524 Eh
Thermal correction to Enthalpy 0.238468 Eh
Thermal correction to Gibbs Free Energy 0.171701 Eh
Sum of electronic and zero-point Energies -1676.400333 Eh
Sum of electronic and thermal Energies -1676.382344 Eh
Sum of electronic and thermal Enthalpies -1676.381400 Eh
Sum of electronic and thermal Free Energies -1676.448166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 6.0961 2.0727 7.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8579 -94.9416 -108.6953 21.9250 14.1429 -7.0673

JOB |

Energies

Energy Value Units
SCF Done: -1676.61986749 Eh

Energy Value Units
HF -1676.6198675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 6.0961 2.0727 7.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8579 -94.9416 -108.6953 21.9250 14.1429 -7.0673

JOB |

Energies

Energy Value Units
SCF Done: -1676.61986749 Eh

Energy Value Units
HF -1676.6198675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7532 6.0961 2.0727 7.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8579 -94.9416 -108.6953 21.9250 14.1429 -7.0673

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1676.71704542 Eh

Energy Value Units
HF -1676.7170454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4496 5.7875 1.7996 6.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6526 -94.0698 -107.6041 20.6587 14.2521 -6.9739

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