GENERAL INFO

Title: pyriftalid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430994
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: -1388.98440712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5822 -0.4810 -5.0772 8.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8850 -129.9498 -142.6843 4.9894 -8.9924 0.4943

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Energies

Energy Value Units
SCF Done: -1388.98440712 Eh
Zero-point correction 0.271985 Eh
Thermal correction to Energy 0.291827 Eh
Thermal correction to Enthalpy 0.292771 Eh
Thermal correction to Gibbs Free Energy 0.223246 Eh
Sum of electronic and zero-point Energies -1388.712422 Eh
Sum of electronic and thermal Energies -1388.692580 Eh
Sum of electronic and thermal Enthalpies -1388.691636 Eh
Sum of electronic and thermal Free Energies -1388.761161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5822 -0.4810 -5.0772 8.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8850 -129.9498 -142.6843 4.9895 -8.9924 0.4943

JOB |

Energies

Energy Value Units
SCF Done: -1388.98440712 Eh

Energy Value Units
HF -1388.9844071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5822 -0.4810 -5.0772 8.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8850 -129.9498 -142.6843 4.9894 -8.9924 0.4943

JOB |

Energies

Energy Value Units
SCF Done: -1388.98440712 Eh

Energy Value Units
HF -1388.9844071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5822 -0.4810 -5.0772 8.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8850 -129.9498 -142.6843 4.9894 -8.9924 0.4943

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.06266155 Eh

Energy Value Units
HF -1389.0626616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4578 -0.3101 -4.9781 8.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6646 -129.2517 -142.0828 4.3980 -8.5047 0.3799

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