GENERAL INFO

Title: fluthiacet-methyl_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365377
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: -2327.40723556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2478 3.8715 5.8923 8.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1638 -175.6357 -179.1254 -18.3875 -11.4970 3.0841

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Energies

Energy Value Units
SCF Done: -2327.40723556 Eh
Zero-point correction 0.291911 Eh
Thermal correction to Energy 0.315936 Eh
Thermal correction to Enthalpy 0.316880 Eh
Thermal correction to Gibbs Free Energy 0.233462 Eh
Sum of electronic and zero-point Energies -2327.115324 Eh
Sum of electronic and thermal Energies -2327.091299 Eh
Sum of electronic and thermal Enthalpies -2327.090355 Eh
Sum of electronic and thermal Free Energies -2327.173773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2478 3.8715 5.8923 8.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1638 -175.6357 -179.1254 -18.3875 -11.4970 3.0841

JOB |

Energies

Energy Value Units
SCF Done: -2327.40723556 Eh

Energy Value Units
HF -2327.4072356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2478 3.8715 5.8923 8.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1638 -175.6357 -179.1254 -18.3875 -11.4970 3.0841

JOB |

Energies

Energy Value Units
SCF Done: -2327.40723556 Eh

Energy Value Units
HF -2327.4072356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2478 3.8715 5.8923 8.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1638 -175.6357 -179.1254 -18.3875 -11.4970 3.0841

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2327.49915604 Eh

Energy Value Units
HF -2327.499156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2877 3.6793 5.9293 8.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5142 -175.1281 -178.1766 -18.2571 -11.4436 3.1662

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