GENERAL INFO

Title: Oxydemeton-methyl_CONF372_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388114
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: -1676.61838051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1112 -7.3014 -0.9395 10.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6446 -90.6173 -112.4573 -0.7196 14.7227 9.0963

JOB |

Energies

Energy Value Units
SCF Done: -1676.61838051 Eh
Zero-point correction 0.219672 Eh
Thermal correction to Energy 0.237762 Eh
Thermal correction to Enthalpy 0.238706 Eh
Thermal correction to Gibbs Free Energy 0.171044 Eh
Sum of electronic and zero-point Energies -1676.398709 Eh
Sum of electronic and thermal Energies -1676.380619 Eh
Sum of electronic and thermal Enthalpies -1676.379675 Eh
Sum of electronic and thermal Free Energies -1676.447336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1112 -7.3014 -0.9395 10.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6446 -90.6173 -112.4573 -0.7196 14.7227 9.0963

JOB |

Energies

Energy Value Units
SCF Done: -1676.61838051 Eh

Energy Value Units
HF -1676.6183805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1112 -7.3014 -0.9395 10.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6446 -90.6173 -112.4573 -0.7196 14.7227 9.0963

JOB |

Energies

Energy Value Units
SCF Done: -1676.61838051 Eh

Energy Value Units
HF -1676.6183805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1112 -7.3014 -0.9395 10.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6446 -90.6173 -112.4573 -0.7196 14.7227 9.0963

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1676.71667100 Eh

Energy Value Units
HF -1676.716671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0003 -7.0038 -1.3760 9.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8604 -90.1195 -110.8190 -0.7646 14.5884 8.2761

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