GENERAL INFO

Title: triafamone_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430837
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N4O5S
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: -1834.57621596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 -3.9338 -8.1457 9.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4591 -156.3995 -159.2845 -13.5774 -0.2302 1.1554

JOB |

Energies

Energy Value Units
SCF Done: -1834.57621596 Eh
Zero-point correction 0.278440 Eh
Thermal correction to Energy 0.304135 Eh
Thermal correction to Enthalpy 0.305079 Eh
Thermal correction to Gibbs Free Energy 0.221002 Eh
Sum of electronic and zero-point Energies -1834.297776 Eh
Sum of electronic and thermal Energies -1834.272081 Eh
Sum of electronic and thermal Enthalpies -1834.271137 Eh
Sum of electronic and thermal Free Energies -1834.355214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 -3.9338 -8.1457 9.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4591 -156.3995 -159.2845 -13.5774 -0.2302 1.1554

JOB |

Energies

Energy Value Units
SCF Done: -1834.57621596 Eh

Energy Value Units
HF -1834.576216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 -3.9338 -8.1457 9.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4591 -156.3995 -159.2845 -13.5774 -0.2302 1.1554

JOB |

Energies

Energy Value Units
SCF Done: -1834.57621596 Eh

Energy Value Units
HF -1834.576216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7125 -3.9338 -8.1457 9.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4591 -156.3995 -159.2845 -13.5774 -0.2302 1.1554

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.72454253 Eh

Energy Value Units
HF -1834.7245425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5809 -3.8250 -8.1318 9.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5326 -155.3931 -158.5472 -13.4395 -0.0123 1.5341

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