GENERAL INFO

Title: florasulam_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431401
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H8F3N5O3S
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: -1659.55006726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5803 11.3225 3.8245 13.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9426 -139.3422 -144.7421 -3.7395 -15.9994 -4.8882

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Energies

Energy Value Units
SCF Done: -1659.55006726 Eh
Zero-point correction 0.208552 Eh
Thermal correction to Energy 0.228795 Eh
Thermal correction to Enthalpy 0.229739 Eh
Thermal correction to Gibbs Free Energy 0.157599 Eh
Sum of electronic and zero-point Energies -1659.341515 Eh
Sum of electronic and thermal Energies -1659.321272 Eh
Sum of electronic and thermal Enthalpies -1659.320328 Eh
Sum of electronic and thermal Free Energies -1659.392468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5803 11.3225 3.8245 13.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9426 -139.3422 -144.7421 -3.7395 -15.9994 -4.8882

JOB |

Energies

Energy Value Units
SCF Done: -1659.55006726 Eh

Energy Value Units
HF -1659.5500673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5803 11.3225 3.8245 13.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9426 -139.3422 -144.7421 -3.7395 -15.9994 -4.8882

JOB |

Energies

Energy Value Units
SCF Done: -1659.55006726 Eh

Energy Value Units
HF -1659.5500673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5803 11.3225 3.8245 13.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9426 -139.3422 -144.7421 -3.7395 -15.9994 -4.8882

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1659.69065979 Eh

Energy Value Units
HF -1659.6906598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3205 10.9241 3.7243 12.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1088 -138.3530 -143.4487 -3.3383 -15.3973 -5.2188

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