GENERAL INFO

Title: florasulam_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431399
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1659.55520651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1065 11.6399 4.5959 13.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8916 -139.0384 -145.4448 3.9300 17.8111 -4.8059

JOB |

Energies

Energy Value Units
SCF Done: -1659.55520651 Eh
Zero-point correction 0.208360 Eh
Thermal correction to Energy 0.228581 Eh
Thermal correction to Enthalpy 0.229526 Eh
Thermal correction to Gibbs Free Energy 0.157376 Eh
Sum of electronic and zero-point Energies -1659.346846 Eh
Sum of electronic and thermal Energies -1659.326625 Eh
Sum of electronic and thermal Enthalpies -1659.325681 Eh
Sum of electronic and thermal Free Energies -1659.397831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1065 11.6399 4.5959 13.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8916 -139.0384 -145.4448 3.9300 17.8111 -4.8059

JOB |

Energies

Energy Value Units
SCF Done: -1659.55520651 Eh

Energy Value Units
HF -1659.5552065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1065 11.6399 4.5959 13.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8916 -139.0384 -145.4448 3.9300 17.8111 -4.8059

JOB |

Energies

Energy Value Units
SCF Done: -1659.55520651 Eh

Energy Value Units
HF -1659.5552065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1065 11.6399 4.5959 13.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8916 -139.0384 -145.4448 3.9300 17.8111 -4.8059

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1659.69488208 Eh

Energy Value Units
HF -1659.6948821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8258 11.2373 4.4674 13.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0717 -138.0087 -144.1012 3.4799 17.1589 -5.1423

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