GENERAL INFO

Title: Dimethoate_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388550
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: -1616.25332280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8994 1.1474 3.3432 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8499 -81.6839 -101.7375 22.9724 14.5217 -5.1735

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Energies

Energy Value Units
SCF Done: -1616.25332280 Eh
Zero-point correction 0.183824 Eh
Thermal correction to Energy 0.199848 Eh
Thermal correction to Enthalpy 0.200792 Eh
Thermal correction to Gibbs Free Energy 0.139183 Eh
Sum of electronic and zero-point Energies -1616.069498 Eh
Sum of electronic and thermal Energies -1616.053475 Eh
Sum of electronic and thermal Enthalpies -1616.052531 Eh
Sum of electronic and thermal Free Energies -1616.114139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8994 1.1474 3.3432 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8499 -81.6839 -101.7375 22.9724 14.5217 -5.1735

JOB |

Energies

Energy Value Units
SCF Done: -1616.25332280 Eh

Energy Value Units
HF -1616.2533228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8994 1.1474 3.3432 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8499 -81.6839 -101.7375 22.9724 14.5217 -5.1735

JOB |

Energies

Energy Value Units
SCF Done: -1616.25332280 Eh

Energy Value Units
HF -1616.2533228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8994 1.1474 3.3432 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8499 -81.6839 -101.7375 22.9724 14.5217 -5.1735

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1616.32696866 Eh

Energy Value Units
HF -1616.3269687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0118 1.0981 3.1449 3.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5468 -81.7237 -100.3079 22.5842 14.4321 -5.0556

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