GENERAL INFO

Title: triafamone_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430834
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: -1834.57633792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2460 -4.1397 8.5132 10.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1361 -135.5440 -177.6507 -8.4117 -7.5333 -5.7370

JOB |

Energies

Energy Value Units
SCF Done: -1834.57633792 Eh
Zero-point correction 0.278666 Eh
Thermal correction to Energy 0.304220 Eh
Thermal correction to Enthalpy 0.305164 Eh
Thermal correction to Gibbs Free Energy 0.222108 Eh
Sum of electronic and zero-point Energies -1834.297672 Eh
Sum of electronic and thermal Energies -1834.272118 Eh
Sum of electronic and thermal Enthalpies -1834.271174 Eh
Sum of electronic and thermal Free Energies -1834.354229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2460 -4.1397 8.5132 10.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1361 -135.5440 -177.6507 -8.4117 -7.5333 -5.7370

JOB |

Energies

Energy Value Units
SCF Done: -1834.57633792 Eh

Energy Value Units
HF -1834.5763379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2460 -4.1397 8.5132 10.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1361 -135.5440 -177.6507 -8.4117 -7.5333 -5.7370

JOB |

Energies

Energy Value Units
SCF Done: -1834.57633792 Eh

Energy Value Units
HF -1834.5763379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2460 -4.1397 8.5132 10.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1361 -135.5440 -177.6507 -8.4117 -7.5333 -5.7370

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.72466510 Eh

Energy Value Units
HF -1834.7246651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0680 -3.9731 8.4725 9.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1693 -135.6944 -176.0247 -8.4878 -7.3301 -5.8689

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