GENERAL INFO

Title: triafamone_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430836
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: -1834.57631599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3198 -0.7796 5.4753 5.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6418 -144.4248 -165.9676 -6.7503 -6.4310 -7.7642

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Energies

Energy Value Units
SCF Done: -1834.57631599 Eh
Zero-point correction 0.278688 Eh
Thermal correction to Energy 0.304229 Eh
Thermal correction to Enthalpy 0.305173 Eh
Thermal correction to Gibbs Free Energy 0.222157 Eh
Sum of electronic and zero-point Energies -1834.297628 Eh
Sum of electronic and thermal Energies -1834.272087 Eh
Sum of electronic and thermal Enthalpies -1834.271143 Eh
Sum of electronic and thermal Free Energies -1834.354159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3198 -0.7796 5.4753 5.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6418 -144.4248 -165.9676 -6.7503 -6.4310 -7.7642

JOB |

Energies

Energy Value Units
SCF Done: -1834.57631599 Eh

Energy Value Units
HF -1834.576316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3198 -0.7796 5.4753 5.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6418 -144.4248 -165.9676 -6.7503 -6.4310 -7.7642

JOB |

Energies

Energy Value Units
SCF Done: -1834.57631599 Eh

Energy Value Units
HF -1834.576316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3198 -0.7796 5.4753 5.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6418 -144.4248 -165.9676 -6.7503 -6.4310 -7.7642

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1834.72457141 Eh

Energy Value Units
HF -1834.7245714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1854 -0.7752 5.5729 6.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7363 -144.1132 -164.8724 -6.8835 -6.3330 -7.8454

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