GENERAL INFO

Title: ethofumesate_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369513
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1280.79966567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1895 2.6543 -4.7989 9.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8845 -121.2565 -110.2169 3.1018 -12.0057 -3.2841

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Energies

Energy Value Units
SCF Done: -1280.79966567 Eh
Zero-point correction 0.297071 Eh
Thermal correction to Energy 0.316370 Eh
Thermal correction to Enthalpy 0.317314 Eh
Thermal correction to Gibbs Free Energy 0.248617 Eh
Sum of electronic and zero-point Energies -1280.502594 Eh
Sum of electronic and thermal Energies -1280.483296 Eh
Sum of electronic and thermal Enthalpies -1280.482352 Eh
Sum of electronic and thermal Free Energies -1280.551049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1895 2.6543 -4.7989 9.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8845 -121.2565 -110.2169 3.1018 -12.0057 -3.2841

JOB |

Energies

Energy Value Units
SCF Done: -1280.79966567 Eh

Energy Value Units
HF -1280.7996657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1895 2.6543 -4.7989 9.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8845 -121.2565 -110.2169 3.1018 -12.0057 -3.2841

JOB |

Energies

Energy Value Units
SCF Done: -1280.79966567 Eh

Energy Value Units
HF -1280.7996657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1895 2.6543 -4.7989 9.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8845 -121.2565 -110.2169 3.1018 -12.0057 -3.2841

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1280.91310797 Eh

Energy Value Units
HF -1280.913108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9366 2.7031 -4.5784 9.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3630 -120.4607 -110.0079 3.6220 -11.2313 -3.1178

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