GENERAL INFO

Title: florasulam_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431403
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: -1659.55006727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5757 11.3278 3.8235 13.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9573 -139.3439 -144.7353 -3.7310 -16.0005 -4.8920

JOB |

Energies

Energy Value Units
SCF Done: -1659.55006727 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 0.157614 Eh
Sum of electronic and zero-point Energies -1659.341513 Eh
Sum of electronic and thermal Energies -1659.321271 Eh
Sum of electronic and thermal Enthalpies -1659.320327 Eh
Sum of electronic and thermal Free Energies -1659.392453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5757 11.3278 3.8235 13.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9573 -139.3439 -144.7353 -3.7310 -16.0005 -4.8920

JOB |

Energies

Energy Value Units
SCF Done: -1659.55006727 Eh

Energy Value Units
HF -1659.5500673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5757 11.3278 3.8235 13.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9573 -139.3439 -144.7353 -3.7310 -16.0005 -4.8920

JOB |

Energies

Energy Value Units
SCF Done: -1659.55006727 Eh

Energy Value Units
HF -1659.5500673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5757 11.3278 3.8235 13.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9573 -139.3439 -144.7353 -3.7310 -16.0005 -4.8920

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1659.69066538 Eh

Energy Value Units
HF -1659.6906654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3159 10.9293 3.7233 12.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1227 -138.3549 -143.4421 -3.3303 -15.3984 -5.2224

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