GENERAL INFO

Title: florasulam_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431404
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: -1659.55006701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5743 11.3310 3.8201 13.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9801 -139.3361 -144.7291 3.7172 15.9967 -4.8988

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Energies

Energy Value Units
SCF Done: -1659.55006701 Eh
Zero-point correction 0.208554 Eh
Thermal correction to Energy 0.228797 Eh
Thermal correction to Enthalpy 0.229741 Eh
Thermal correction to Gibbs Free Energy 0.157630 Eh
Sum of electronic and zero-point Energies -1659.341513 Eh
Sum of electronic and thermal Energies -1659.321270 Eh
Sum of electronic and thermal Enthalpies -1659.320326 Eh
Sum of electronic and thermal Free Energies -1659.392437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5743 11.3310 3.8201 13.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9801 -139.3361 -144.7291 3.7172 15.9967 -4.8988

JOB |

Energies

Energy Value Units
SCF Done: -1659.55006701 Eh

Energy Value Units
HF -1659.550067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5743 11.3310 3.8201 13.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9801 -139.3361 -144.7291 3.7172 15.9967 -4.8988

JOB |

Energies

Energy Value Units
SCF Done: -1659.55006701 Eh

Energy Value Units
HF -1659.550067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5743 11.3310 3.8201 13.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9801 -139.3361 -144.7291 3.7172 15.9967 -4.8988

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1659.69067307 Eh

Energy Value Units
HF -1659.6906731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3144 10.9324 3.7201 12.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1445 -138.3473 -143.4361 3.3171 15.3947 -5.2288

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