GENERAL INFO

Title: fluthiacet-methyl_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365374
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: -2327.40185160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0088 -0.1588 3.9560 7.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4923 -167.2503 -175.5046 -19.0232 14.6626 8.5586

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Energies

Energy Value Units
SCF Done: -2327.40185160 Eh
Zero-point correction 0.292332 Eh
Thermal correction to Energy 0.316265 Eh
Thermal correction to Enthalpy 0.317209 Eh
Thermal correction to Gibbs Free Energy 0.235627 Eh
Sum of electronic and zero-point Energies -2327.109519 Eh
Sum of electronic and thermal Energies -2327.085587 Eh
Sum of electronic and thermal Enthalpies -2327.084642 Eh
Sum of electronic and thermal Free Energies -2327.166225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0088 -0.1588 3.9560 7.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4923 -167.2503 -175.5046 -19.0232 14.6626 8.5586

JOB |

Energies

Energy Value Units
SCF Done: -2327.40185160 Eh

Energy Value Units
HF -2327.4018516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0088 -0.1588 3.9560 7.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4923 -167.2503 -175.5046 -19.0232 14.6626 8.5586

JOB |

Energies

Energy Value Units
SCF Done: -2327.40185160 Eh

Energy Value Units
HF -2327.4018516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0088 -0.1588 3.9560 7.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4923 -167.2503 -175.5046 -19.0232 14.6626 8.5586

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2327.49364823 Eh

Energy Value Units
HF -2327.4936482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9932 -0.2855 3.9966 7.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7856 -166.3438 -174.6018 -19.2873 14.1573 8.6989

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