GENERAL INFO

Title: ethofumesate_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369521
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18O5S
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: -1280.80005828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5866 -3.5838 2.8504 7.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4967 -107.4326 -126.1092 -20.0467 12.0311 -5.3732

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Energies

Energy Value Units
SCF Done: -1280.80005828 Eh
Zero-point correction 0.297132 Eh
Thermal correction to Energy 0.316369 Eh
Thermal correction to Enthalpy 0.317314 Eh
Thermal correction to Gibbs Free Energy 0.248697 Eh
Sum of electronic and zero-point Energies -1280.502926 Eh
Sum of electronic and thermal Energies -1280.483689 Eh
Sum of electronic and thermal Enthalpies -1280.482745 Eh
Sum of electronic and thermal Free Energies -1280.551361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5866 -3.5838 2.8504 7.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4967 -107.4326 -126.1092 -20.0467 12.0311 -5.3732

JOB |

Energies

Energy Value Units
SCF Done: -1280.80005828 Eh

Energy Value Units
HF -1280.8000583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5866 -3.5838 2.8504 7.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4967 -107.4326 -126.1092 -20.0467 12.0311 -5.3732

JOB |

Energies

Energy Value Units
SCF Done: -1280.80005828 Eh

Energy Value Units
HF -1280.8000583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5866 -3.5838 2.8504 7.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4967 -107.4326 -126.1092 -20.0467 12.0311 -5.3732

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1280.91452283 Eh

Energy Value Units
HF -1280.9145228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4210 -3.3479 2.8256 6.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4871 -107.2275 -125.2835 -18.8779 12.1410 -5.0764

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