GENERAL INFO

Title: Dimethoate_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388555
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1616.25589938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6714 6.1625 -2.5806 7.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2282 -87.9090 -87.1644 5.6022 -7.7682 0.7873

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Energies

Energy Value Units
SCF Done: -1616.25589938 Eh
Zero-point correction 0.183537 Eh
Thermal correction to Energy 0.199803 Eh
Thermal correction to Enthalpy 0.200747 Eh
Thermal correction to Gibbs Free Energy 0.138432 Eh
Sum of electronic and zero-point Energies -1616.072363 Eh
Sum of electronic and thermal Energies -1616.056097 Eh
Sum of electronic and thermal Enthalpies -1616.055152 Eh
Sum of electronic and thermal Free Energies -1616.117468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6714 6.1625 -2.5806 7.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2282 -87.9090 -87.1644 5.6022 -7.7682 0.7873

JOB |

Energies

Energy Value Units
SCF Done: -1616.25589938 Eh

Energy Value Units
HF -1616.2558994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6714 6.1625 -2.5806 7.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2282 -87.9090 -87.1644 5.6022 -7.7682 0.7873

JOB |

Energies

Energy Value Units
SCF Done: -1616.25589938 Eh

Energy Value Units
HF -1616.2558994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6714 6.1625 -2.5806 7.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2282 -87.9090 -87.1644 5.6022 -7.7682 0.7873

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1616.32868007 Eh

Energy Value Units
HF -1616.3286801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7354 6.0953 -2.7173 7.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6467 -87.4071 -86.5926 5.5902 -7.6316 0.8339

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