GENERAL INFO

Title: florasulam_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431397
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: -1659.55520654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1077 11.6418 4.5975 13.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9109 -139.0367 -145.4488 3.9263 17.8098 -4.8002

JOB |

Energies

Energy Value Units
SCF Done: -1659.55520654 Eh
Zero-point correction 0.208364 Eh
Thermal correction to Energy 0.228583 Eh
Thermal correction to Enthalpy 0.229527 Eh
Thermal correction to Gibbs Free Energy 0.157388 Eh
Sum of electronic and zero-point Energies -1659.346843 Eh
Sum of electronic and thermal Energies -1659.326623 Eh
Sum of electronic and thermal Enthalpies -1659.325679 Eh
Sum of electronic and thermal Free Energies -1659.397818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1077 11.6418 4.5975 13.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9109 -139.0367 -145.4488 3.9263 17.8098 -4.8002

JOB |

Energies

Energy Value Units
SCF Done: -1659.55520654 Eh

Energy Value Units
HF -1659.5552065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1077 11.6418 4.5975 13.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9109 -139.0367 -145.4488 3.9263 17.8098 -4.8002

JOB |

Energies

Energy Value Units
SCF Done: -1659.55520654 Eh

Energy Value Units
HF -1659.5552065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1077 11.6418 4.5975 13.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9109 -139.0367 -145.4488 3.9263 17.8098 -4.8002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1659.69487585 Eh

Energy Value Units
HF -1659.6948759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8268 11.2392 4.4689 13.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0898 -138.0072 -144.1050 3.4766 17.1578 -5.1369

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