GENERAL INFO

Title: pyriftalid_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430995
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H14N2O4S
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: -1388.98440717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5825 -0.4828 -5.0788 8.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8852 -129.9556 -142.6767 4.9879 -8.9911 0.4893

JOB |

Energies

Energy Value Units
SCF Done: -1388.98440717 Eh
Zero-point correction 0.271986 Eh
Thermal correction to Energy 0.291828 Eh
Thermal correction to Enthalpy 0.292772 Eh
Thermal correction to Gibbs Free Energy 0.223250 Eh
Sum of electronic and zero-point Energies -1388.712421 Eh
Sum of electronic and thermal Energies -1388.692580 Eh
Sum of electronic and thermal Enthalpies -1388.691635 Eh
Sum of electronic and thermal Free Energies -1388.761157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5825 -0.4828 -5.0788 8.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8852 -129.9556 -142.6767 4.9879 -8.9911 0.4893

JOB |

Energies

Energy Value Units
SCF Done: -1388.98440717 Eh

Energy Value Units
HF -1388.9844072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5825 -0.4828 -5.0788 8.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8852 -129.9556 -142.6767 4.9879 -8.9911 0.4893

JOB |

Energies

Energy Value Units
SCF Done: -1388.98440717 Eh

Energy Value Units
HF -1388.9844072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5825 -0.4828 -5.0788 8.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8852 -129.9556 -142.6767 4.9879 -8.9911 0.4893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.06266147 Eh

Energy Value Units
HF -1389.0626615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4582 -0.3119 -4.9797 8.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6647 -129.2572 -142.0756 4.3965 -8.5035 0.3752

Report data Creative Commons License
This HTML file Creative Commons License