GENERAL INFO

Title: triafamone_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430833
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: -1834.57621599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7099 -3.9361 -8.1468 9.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4678 -156.3875 -159.2858 -13.5734 -0.2327 1.1470

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Energies

Energy Value Units
SCF Done: -1834.57621599 Eh
Zero-point correction 0.278435 Eh
Thermal correction to Energy 0.304132 Eh
Thermal correction to Enthalpy 0.305076 Eh
Thermal correction to Gibbs Free Energy 0.220981 Eh
Sum of electronic and zero-point Energies -1834.297781 Eh
Sum of electronic and thermal Energies -1834.272084 Eh
Sum of electronic and thermal Enthalpies -1834.271140 Eh
Sum of electronic and thermal Free Energies -1834.355235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7099 -3.9361 -8.1468 9.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4678 -156.3875 -159.2858 -13.5734 -0.2327 1.1470

JOB |

Energies

Energy Value Units
SCF Done: -1834.57621599 Eh

Energy Value Units
HF -1834.576216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7099 -3.9361 -8.1468 9.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4678 -156.3875 -159.2858 -13.5734 -0.2327 1.1470

JOB |

Energies

Energy Value Units
SCF Done: -1834.57621599 Eh

Energy Value Units
HF -1834.576216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7099 -3.9361 -8.1468 9.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4678 -156.3875 -159.2858 -13.5734 -0.2327 1.1470

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.72454445 Eh

Energy Value Units
HF -1834.7245444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5783 -3.8273 -8.1328 9.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5410 -155.3813 -158.5487 -13.4355 -0.0147 1.5258

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