GENERAL INFO

Title: fluthiacet-methyl_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365371
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClFN3O3S2
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: -2327.40174706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 3.9721 6.4342 8.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2279 -176.2817 -180.1598 -18.6465 -13.0530 2.7087

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Energies

Energy Value Units
SCF Done: -2327.40174706 Eh
Zero-point correction 0.292191 Eh
Thermal correction to Energy 0.316175 Eh
Thermal correction to Enthalpy 0.317119 Eh
Thermal correction to Gibbs Free Energy 0.234343 Eh
Sum of electronic and zero-point Energies -2327.109556 Eh
Sum of electronic and thermal Energies -2327.085572 Eh
Sum of electronic and thermal Enthalpies -2327.084628 Eh
Sum of electronic and thermal Free Energies -2327.167404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 3.9721 6.4342 8.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2279 -176.2817 -180.1598 -18.6465 -13.0530 2.7087

JOB |

Energies

Energy Value Units
SCF Done: -2327.40174706 Eh

Energy Value Units
HF -2327.4017471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 3.9721 6.4342 8.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2279 -176.2817 -180.1598 -18.6465 -13.0530 2.7087

JOB |

Energies

Energy Value Units
SCF Done: -2327.40174706 Eh

Energy Value Units
HF -2327.4017471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 3.9721 6.4342 8.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2279 -176.2817 -180.1598 -18.6465 -13.0530 2.7087

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2327.49339874 Eh

Energy Value Units
HF -2327.4933987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3002 3.7813 6.4944 8.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5383 -175.7912 -179.2221 -18.5199 -12.9633 2.7915

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