GENERAL INFO

Title: sulcotrione_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377544
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClO5S
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: -1776.15240343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3080 4.8894 1.9117 9.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0294 -147.1319 -138.1005 -38.7328 -15.8912 -5.9421

JOB |

Energies

Energy Value Units
SCF Done: -1776.15240343 Eh
Zero-point correction 0.249026 Eh
Thermal correction to Energy 0.268541 Eh
Thermal correction to Enthalpy 0.269485 Eh
Thermal correction to Gibbs Free Energy 0.198762 Eh
Sum of electronic and zero-point Energies -1775.903377 Eh
Sum of electronic and thermal Energies -1775.883862 Eh
Sum of electronic and thermal Enthalpies -1775.882918 Eh
Sum of electronic and thermal Free Energies -1775.953642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3080 4.8894 1.9117 9.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0294 -147.1319 -138.1005 -38.7328 -15.8912 -5.9421

JOB |

Energies

Energy Value Units
SCF Done: -1776.15240343 Eh

Energy Value Units
HF -1776.1524034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3080 4.8894 1.9117 9.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0294 -147.1319 -138.1005 -38.7328 -15.8912 -5.9421

JOB |

Energies

Energy Value Units
SCF Done: -1776.15240343 Eh

Energy Value Units
HF -1776.1524034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3080 4.8894 1.9117 9.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0294 -147.1319 -138.1005 -38.7328 -15.8912 -5.9421

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1776.26398824 Eh

Energy Value Units
HF -1776.2639882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1954 4.7214 1.8230 9.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8974 -146.0725 -137.1289 -37.4104 -15.3609 -5.8615

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