GENERAL INFO

Title: flucarbazone-Na_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431385
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: -1832.42246562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1628 6.2923 7.7320 12.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2574 -167.6432 -155.1801 9.6276 17.5719 1.2741

JOB |

Energies

Energy Value Units
SCF Done: -1832.42246562 Eh
Zero-point correction 0.249001 Eh
Thermal correction to Energy 0.272358 Eh
Thermal correction to Enthalpy 0.273303 Eh
Thermal correction to Gibbs Free Energy 0.194319 Eh
Sum of electronic and zero-point Energies -1832.173464 Eh
Sum of electronic and thermal Energies -1832.150107 Eh
Sum of electronic and thermal Enthalpies -1832.149163 Eh
Sum of electronic and thermal Free Energies -1832.228147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1628 6.2923 7.7320 12.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2574 -167.6432 -155.1801 9.6276 17.5719 1.2741

JOB |

Energies

Energy Value Units
SCF Done: -1832.42246562 Eh

Energy Value Units
HF -1832.4224656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1628 6.2923 7.7320 12.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2574 -167.6432 -155.1801 9.6276 17.5719 1.2741

JOB |

Energies

Energy Value Units
SCF Done: -1832.42246562 Eh

Energy Value Units
HF -1832.4224656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1628 6.2923 7.7320 12.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2574 -167.6432 -155.1801 9.6276 17.5719 1.2741

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1832.57519036 Eh

Energy Value Units
HF -1832.5751904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3489 6.2633 7.3915 12.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2462 -166.2913 -154.1532 9.4023 16.7539 1.3326

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