GENERAL INFO

Title: florasulam_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431400
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: -1659.54950670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5764 7.7277 5.7655 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7268 -148.8338 -144.1468 -17.5154 -5.1040 -2.9352

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Energies

Energy Value Units
SCF Done: -1659.54950670 Eh
Zero-point correction 0.208850 Eh
Thermal correction to Energy 0.228986 Eh
Thermal correction to Enthalpy 0.229931 Eh
Thermal correction to Gibbs Free Energy 0.158301 Eh
Sum of electronic and zero-point Energies -1659.340656 Eh
Sum of electronic and thermal Energies -1659.320520 Eh
Sum of electronic and thermal Enthalpies -1659.319576 Eh
Sum of electronic and thermal Free Energies -1659.391206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5764 7.7277 5.7655 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7268 -148.8339 -144.1468 -17.5154 -5.1040 -2.9352

JOB |

Energies

Energy Value Units
SCF Done: -1659.54950670 Eh

Energy Value Units
HF -1659.5495067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5764 7.7277 5.7655 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7268 -148.8338 -144.1468 -17.5154 -5.1040 -2.9352

JOB |

Energies

Energy Value Units
SCF Done: -1659.54950670 Eh

Energy Value Units
HF -1659.5495067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5764 7.7277 5.7655 11.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7268 -148.8338 -144.1468 -17.5154 -5.1040 -2.9352

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1659.69013377 Eh

Energy Value Units
HF -1659.6901338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3652 7.3279 5.6923 11.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5453 -147.3922 -142.9081 -16.7910 -4.7316 -3.2753

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