GENERAL INFO

Title: Oxydemeton-methyl_CONF357_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388115
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: -1676.62083979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3546 5.3545 -0.7178 5.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9472 -91.1063 -94.9275 7.1281 -20.0810 0.9676

JOB |

Energies

Energy Value Units
SCF Done: -1676.62083979 Eh
Zero-point correction 0.219966 Eh
Thermal correction to Energy 0.237894 Eh
Thermal correction to Enthalpy 0.238838 Eh
Thermal correction to Gibbs Free Energy 0.172127 Eh
Sum of electronic and zero-point Energies -1676.400874 Eh
Sum of electronic and thermal Energies -1676.382946 Eh
Sum of electronic and thermal Enthalpies -1676.382002 Eh
Sum of electronic and thermal Free Energies -1676.448712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3546 5.3545 -0.7178 5.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9472 -91.1063 -94.9275 7.1281 -20.0810 0.9676

JOB |

Energies

Energy Value Units
SCF Done: -1676.62083979 Eh

Energy Value Units
HF -1676.6208398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3546 5.3545 -0.7178 5.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9472 -91.1063 -94.9275 7.1281 -20.0810 0.9676

JOB |

Energies

Energy Value Units
SCF Done: -1676.62083979 Eh

Energy Value Units
HF -1676.6208398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3546 5.3545 -0.7178 5.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9472 -91.1063 -94.9275 7.1281 -20.0810 0.9676

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1676.71781602 Eh

Energy Value Units
HF -1676.717816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6062 5.1464 -0.5104 5.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9486 -90.4858 -94.1033 6.6511 -18.6989 0.7237

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