GENERAL INFO

Title: flucarbazone-Na_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431384
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11F3N4O6S
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: -1832.42249117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1427 5.3709 8.2889 12.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2756 -167.8454 -154.9784 7.3438 18.5514 -0.4138

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Energies

Energy Value Units
SCF Done: -1832.42249117 Eh
Zero-point correction 0.249026 Eh
Thermal correction to Energy 0.273297 Eh
Thermal correction to Enthalpy 0.274241 Eh
Thermal correction to Gibbs Free Energy 0.192089 Eh
Sum of electronic and zero-point Energies -1832.173465 Eh
Sum of electronic and thermal Energies -1832.149194 Eh
Sum of electronic and thermal Enthalpies -1832.148250 Eh
Sum of electronic and thermal Free Energies -1832.230403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1427 5.3709 8.2889 12.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2756 -167.8454 -154.9784 7.3438 18.5514 -0.4138

JOB |

Energies

Energy Value Units
SCF Done: -1832.42249117 Eh

Energy Value Units
HF -1832.4224912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1427 5.3709 8.2889 12.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2756 -167.8454 -154.9784 7.3438 18.5514 -0.4138

JOB |

Energies

Energy Value Units
SCF Done: -1832.42249117 Eh

Energy Value Units
HF -1832.4224912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1427 5.3709 8.2889 12.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2756 -167.8454 -154.9784 7.3438 18.5514 -0.4138

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1832.57520462 Eh

Energy Value Units
HF -1832.5752046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3260 5.3830 7.9482 12.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2531 -166.5052 -153.9380 7.2088 17.7050 -0.3107

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