GENERAL INFO

Title: ethofumesate_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369516
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: -1280.79960221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5960 3.5205 3.6070 7.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8495 -107.0945 -126.3551 -21.7294 -14.4683 6.4689

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Energies

Energy Value Units
SCF Done: -1280.79960221 Eh
Zero-point correction 0.297077 Eh
Thermal correction to Energy 0.316372 Eh
Thermal correction to Enthalpy 0.317316 Eh
Thermal correction to Gibbs Free Energy 0.248431 Eh
Sum of electronic and zero-point Energies -1280.502525 Eh
Sum of electronic and thermal Energies -1280.483230 Eh
Sum of electronic and thermal Enthalpies -1280.482286 Eh
Sum of electronic and thermal Free Energies -1280.551172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5960 3.5205 3.6070 7.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8495 -107.0945 -126.3551 -21.7294 -14.4683 6.4689

JOB |

Energies

Energy Value Units
SCF Done: -1280.79960221 Eh

Energy Value Units
HF -1280.7996022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5960 3.5205 3.6070 7.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8495 -107.0945 -126.3551 -21.7294 -14.4683 6.4689

JOB |

Energies

Energy Value Units
SCF Done: -1280.79960221 Eh

Energy Value Units
HF -1280.7996022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5960 3.5205 3.6070 7.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8495 -107.0945 -126.3551 -21.7294 -14.4683 6.4689

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1280.91307630 Eh

Energy Value Units
HF -1280.9130763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4316 3.2752 3.5613 7.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8866 -106.8706 -125.5406 -20.4641 -14.4922 6.1449

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