GENERAL INFO

Title: fluthiacet-methyl_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365376
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2327.40638429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3097 -2.4865 0.4921 9.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1992 -184.9829 -160.6716 6.6218 -18.5495 3.1769

JOB |

Energies

Energy Value Units
SCF Done: -2327.40638429 Eh
Zero-point correction 0.291860 Eh
Thermal correction to Energy 0.315892 Eh
Thermal correction to Enthalpy 0.316836 Eh
Thermal correction to Gibbs Free Energy 0.234451 Eh
Sum of electronic and zero-point Energies -2327.114524 Eh
Sum of electronic and thermal Energies -2327.090492 Eh
Sum of electronic and thermal Enthalpies -2327.089548 Eh
Sum of electronic and thermal Free Energies -2327.171933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3097 -2.4865 0.4921 9.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1991 -184.9829 -160.6716 6.6218 -18.5495 3.1769

JOB |

Energies

Energy Value Units
SCF Done: -2327.40638429 Eh

Energy Value Units
HF -2327.4063843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3097 -2.4865 0.4921 9.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1992 -184.9829 -160.6716 6.6218 -18.5495 3.1769

JOB |

Energies

Energy Value Units
SCF Done: -2327.40638429 Eh

Energy Value Units
HF -2327.4063843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3097 -2.4865 0.4921 9.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1992 -184.9829 -160.6716 6.6218 -18.5495 3.1769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2327.49826738 Eh

Energy Value Units
HF -2327.4982674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3858 -2.6098 0.4729 9.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8519 -184.0544 -160.1514 6.5409 -18.0484 3.1756

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