GENERAL INFO

Title: ethofumesate_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369519
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

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Energies

Energy Value Units
SCF Done: -1280.80005829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5887 -3.5847 2.8484 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5203 -107.4302 -126.1078 -20.0434 12.0250 -5.3727

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Energies

Energy Value Units
SCF Done: -1280.80005829 Eh
Zero-point correction 0.297131 Eh
Thermal correction to Energy 0.316367 Eh
Thermal correction to Enthalpy 0.317312 Eh
Thermal correction to Gibbs Free Energy 0.248698 Eh
Sum of electronic and zero-point Energies -1280.502927 Eh
Sum of electronic and thermal Energies -1280.483691 Eh
Sum of electronic and thermal Enthalpies -1280.482747 Eh
Sum of electronic and thermal Free Energies -1280.551360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5887 -3.5847 2.8484 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5203 -107.4302 -126.1078 -20.0434 12.0250 -5.3727

JOB |

Energies

Energy Value Units
SCF Done: -1280.80005829 Eh

Energy Value Units
HF -1280.8000583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5887 -3.5847 2.8484 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5203 -107.4302 -126.1078 -20.0434 12.0250 -5.3727

JOB |

Energies

Energy Value Units
SCF Done: -1280.80005829 Eh

Energy Value Units
HF -1280.8000583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5887 -3.5847 2.8484 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5203 -107.4302 -126.1078 -20.0434 12.0250 -5.3727

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1280.91451984 Eh

Energy Value Units
HF -1280.9145198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4230 -3.3487 2.8237 6.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5097 -107.2252 -125.2821 -18.8750 12.1352 -5.0761

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