GENERAL INFO

Title: ethofumesate_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369514
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: -1280.79966564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1889 2.6558 4.7993 9.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8827 -121.2577 -110.2162 -3.1068 -12.0070 3.2881

JOB |

Energies

Energy Value Units
SCF Done: -1280.79966564 Eh
Zero-point correction 0.297070 Eh
Thermal correction to Energy 0.316368 Eh
Thermal correction to Enthalpy 0.317313 Eh
Thermal correction to Gibbs Free Energy 0.248618 Eh
Sum of electronic and zero-point Energies -1280.502595 Eh
Sum of electronic and thermal Energies -1280.483297 Eh
Sum of electronic and thermal Enthalpies -1280.482353 Eh
Sum of electronic and thermal Free Energies -1280.551047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1889 2.6558 4.7993 9.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8826 -121.2577 -110.2162 -3.1068 -12.0070 3.2881

JOB |

Energies

Energy Value Units
SCF Done: -1280.79966564 Eh

Energy Value Units
HF -1280.7996656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1889 2.6558 4.7993 9.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8827 -121.2577 -110.2162 -3.1068 -12.0070 3.2881

JOB |

Energies

Energy Value Units
SCF Done: -1280.79966564 Eh

Energy Value Units
HF -1280.7996656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1889 2.6558 4.7993 9.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8827 -121.2577 -110.2162 -3.1068 -12.0070 3.2881

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1280.91310686 Eh

Energy Value Units
HF -1280.9131069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9361 2.7046 4.5788 9.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3611 -120.4619 -110.0072 -3.6267 -11.2324 3.1215

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