GENERAL INFO

Title: florasulam_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431407
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

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2216 7.9249 2.3167 9.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0677 -140.0358 -144.7600 2.6767 12.3959 -3.5356

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159545 Eh
Zero-point correction 0.209080 Eh
Thermal correction to Energy 0.229341 Eh
Thermal correction to Enthalpy 0.230285 Eh
Thermal correction to Gibbs Free Energy 0.157859 Eh
Sum of electronic and zero-point Energies -1659.312515 Eh
Sum of electronic and thermal Energies -1659.292255 Eh
Sum of electronic and thermal Enthalpies -1659.291311 Eh
Sum of electronic and thermal Free Energies -1659.363737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2216 7.9249 2.3167 9.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0677 -140.0358 -144.7600 2.6767 12.3959 -3.5356

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159545 Eh

Energy Value Units
HF -1659.5215954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2216 7.9249 2.3167 9.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0677 -140.0358 -144.7600 2.6767 12.3959 -3.5356

JOB |

Energies

Energy Value Units
SCF Done: -1659.52159545 Eh

Energy Value Units
HF -1659.5215954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2216 7.9249 2.3167 9.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0677 -140.0358 -144.7600 2.6767 12.3959 -3.5356

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1659.66527285 Eh

Energy Value Units
HF -1659.6652728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0142 7.5695 2.2450 8.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3093 -139.1330 -143.4782 2.3890 11.8166 -3.8372

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