GENERAL INFO

Title: fluthiacet-methyl_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365379
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClFN3O3S2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2327.40601976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4580 -0.6333 2.6326 6.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2735 -173.6567 -169.7958 18.4892 -12.1729 0.1151

JOB |

Energies

Energy Value Units
SCF Done: -2327.40601976 Eh
Zero-point correction 0.292213 Eh
Thermal correction to Energy 0.316044 Eh
Thermal correction to Enthalpy 0.316988 Eh
Thermal correction to Gibbs Free Energy 0.235685 Eh
Sum of electronic and zero-point Energies -2327.113806 Eh
Sum of electronic and thermal Energies -2327.089976 Eh
Sum of electronic and thermal Enthalpies -2327.089032 Eh
Sum of electronic and thermal Free Energies -2327.170335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4580 -0.6333 2.6326 6.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2735 -173.6567 -169.7958 18.4892 -12.1729 0.1151

JOB |

Energies

Energy Value Units
SCF Done: -2327.40601976 Eh

Energy Value Units
HF -2327.4060198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4580 -0.6333 2.6326 6.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2735 -173.6567 -169.7958 18.4892 -12.1729 0.1151

JOB |

Energies

Energy Value Units
SCF Done: -2327.40601976 Eh

Energy Value Units
HF -2327.4060198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4580 -0.6333 2.6326 6.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2735 -173.6567 -169.7958 18.4892 -12.1729 0.1151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2327.49856533 Eh

Energy Value Units
HF -2327.4985653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4100 -0.7644 2.5505 6.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3905 -173.0362 -169.0231 18.6620 -12.1791 -0.0215

Report data Creative Commons License
This HTML file Creative Commons License