GENERAL INFO

Title: sulcotrione_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377547
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: -1776.15278561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5258 -4.6914 -4.5843 12.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8144 -138.9484 -136.1577 -7.6278 -9.7394 -1.7489

JOB |

Energies

Energy Value Units
SCF Done: -1776.15278561 Eh
Zero-point correction 0.249010 Eh
Thermal correction to Energy 0.268476 Eh
Thermal correction to Enthalpy 0.269420 Eh
Thermal correction to Gibbs Free Energy 0.199573 Eh
Sum of electronic and zero-point Energies -1775.903776 Eh
Sum of electronic and thermal Energies -1775.884310 Eh
Sum of electronic and thermal Enthalpies -1775.883365 Eh
Sum of electronic and thermal Free Energies -1775.953213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5258 -4.6914 -4.5843 12.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8144 -138.9484 -136.1577 -7.6278 -9.7394 -1.7489

JOB |

Energies

Energy Value Units
SCF Done: -1776.15278561 Eh

Energy Value Units
HF -1776.1527856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5258 -4.6914 -4.5843 12.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8144 -138.9484 -136.1577 -7.6278 -9.7394 -1.7489

JOB |

Energies

Energy Value Units
SCF Done: -1776.15278561 Eh

Energy Value Units
HF -1776.1527856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5258 -4.6914 -4.5843 12.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8144 -138.9484 -136.1577 -7.6278 -9.7394 -1.7489

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1776.26431104 Eh

Energy Value Units
HF -1776.264311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3192 -4.4959 -4.4010 12.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7737 -138.1556 -135.3160 -7.1092 -9.2754 -1.8576

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