GENERAL INFO

Title: triafamone_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430835
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: -1834.57633808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2459 -4.1407 8.5133 10.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1310 -135.5399 -177.6533 -8.4115 -7.5315 -5.7386

JOB |

Energies

Energy Value Units
SCF Done: -1834.57633808 Eh
Zero-point correction 0.278665 Eh
Thermal correction to Energy 0.304219 Eh
Thermal correction to Enthalpy 0.305164 Eh
Thermal correction to Gibbs Free Energy 0.222100 Eh
Sum of electronic and zero-point Energies -1834.297673 Eh
Sum of electronic and thermal Energies -1834.272119 Eh
Sum of electronic and thermal Enthalpies -1834.271174 Eh
Sum of electronic and thermal Free Energies -1834.354238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2459 -4.1407 8.5133 10.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1310 -135.5399 -177.6533 -8.4115 -7.5315 -5.7386

JOB |

Energies

Energy Value Units
SCF Done: -1834.57633808 Eh

Energy Value Units
HF -1834.5763381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2459 -4.1407 8.5133 10.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1310 -135.5399 -177.6533 -8.4115 -7.5315 -5.7386

JOB |

Energies

Energy Value Units
SCF Done: -1834.57633808 Eh

Energy Value Units
HF -1834.5763381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2459 -4.1407 8.5133 10.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1310 -135.5399 -177.6533 -8.4115 -7.5315 -5.7386

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1834.72466436 Eh

Energy Value Units
HF -1834.7246644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0679 -3.9740 8.4725 9.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1645 -135.6904 -176.0273 -8.4876 -7.3284 -5.8706

Report data Creative Commons License
This HTML file Creative Commons License