GENERAL INFO

Title: Dimethoate_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388551
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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: -1616.25422050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9564 6.6967 -3.0311 8.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9211 -87.7551 -87.0792 6.1356 -8.4862 1.4063

JOB |

Energies

Energy Value Units
SCF Done: -1616.25422050 Eh
Zero-point correction 0.183757 Eh
Thermal correction to Energy 0.199871 Eh
Thermal correction to Enthalpy 0.200815 Eh
Thermal correction to Gibbs Free Energy 0.139247 Eh
Sum of electronic and zero-point Energies -1616.070464 Eh
Sum of electronic and thermal Energies -1616.054349 Eh
Sum of electronic and thermal Enthalpies -1616.053405 Eh
Sum of electronic and thermal Free Energies -1616.114974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9564 6.6967 -3.0311 8.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9211 -87.7551 -87.0792 6.1356 -8.4862 1.4063

JOB |

Energies

Energy Value Units
SCF Done: -1616.25422050 Eh

Energy Value Units
HF -1616.2542205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9564 6.6967 -3.0311 8.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9211 -87.7551 -87.0792 6.1356 -8.4862 1.4063

JOB |

Energies

Energy Value Units
SCF Done: -1616.25422050 Eh

Energy Value Units
HF -1616.2542205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9564 6.6967 -3.0311 8.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9211 -87.7551 -87.0792 6.1356 -8.4862 1.4063

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1616.32674839 Eh

Energy Value Units
HF -1616.3267484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0204 6.6397 -3.1905 8.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3663 -87.2336 -86.4879 6.1288 -8.3403 1.4405

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