GENERAL INFO

Title: pyriftalid_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430996
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

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Energies

Energy Value Units
SCF Done: -1388.98386932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4980 -0.5191 -5.1898 8.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2225 -130.2613 -139.7942 -6.1974 10.8091 -1.3543

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Energies

Energy Value Units
SCF Done: -1388.98386932 Eh
Zero-point correction 0.271748 Eh
Thermal correction to Energy 0.291699 Eh
Thermal correction to Enthalpy 0.292644 Eh
Thermal correction to Gibbs Free Energy 0.222333 Eh
Sum of electronic and zero-point Energies -1388.712122 Eh
Sum of electronic and thermal Energies -1388.692170 Eh
Sum of electronic and thermal Enthalpies -1388.691226 Eh
Sum of electronic and thermal Free Energies -1388.761536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4980 -0.5191 -5.1898 8.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2225 -130.2613 -139.7942 -6.1974 10.8091 -1.3543

JOB |

Energies

Energy Value Units
SCF Done: -1388.98386932 Eh

Energy Value Units
HF -1388.9838693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4980 -0.5191 -5.1898 8.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2225 -130.2613 -139.7942 -6.1974 10.8091 -1.3543

JOB |

Energies

Energy Value Units
SCF Done: -1388.98386932 Eh

Energy Value Units
HF -1388.9838693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4980 -0.5191 -5.1898 8.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2225 -130.2613 -139.7942 -6.1974 10.8091 -1.3543

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.06207584 Eh

Energy Value Units
HF -1389.0620758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3628 -0.3476 -5.0924 8.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9215 -129.5745 -139.2838 -5.5903 10.3105 -1.4173

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