GENERAL INFO

Title: pyriftalid_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430998
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: -1388.98440713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5824 -0.4825 -5.0774 8.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8887 -129.9539 -142.6764 4.9861 -8.9998 0.4899

JOB |

Energies

Energy Value Units
SCF Done: -1388.98440713 Eh
Zero-point correction 0.271985 Eh
Thermal correction to Energy 0.291828 Eh
Thermal correction to Enthalpy 0.292772 Eh
Thermal correction to Gibbs Free Energy 0.223243 Eh
Sum of electronic and zero-point Energies -1388.712422 Eh
Sum of electronic and thermal Energies -1388.692579 Eh
Sum of electronic and thermal Enthalpies -1388.691635 Eh
Sum of electronic and thermal Free Energies -1388.761164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5824 -0.4825 -5.0774 8.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8887 -129.9539 -142.6764 4.9861 -8.9998 0.4899

JOB |

Energies

Energy Value Units
SCF Done: -1388.98440713 Eh

Energy Value Units
HF -1388.9844071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5824 -0.4825 -5.0774 8.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8887 -129.9539 -142.6764 4.9861 -8.9998 0.4899

JOB |

Energies

Energy Value Units
SCF Done: -1388.98440713 Eh

Energy Value Units
HF -1388.9844071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5824 -0.4825 -5.0774 8.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8887 -129.9539 -142.6764 4.9861 -8.9998 0.4899

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.06266181 Eh

Energy Value Units
HF -1389.0626618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4580 -0.3116 -4.9783 8.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6680 -129.2555 -142.0752 4.3949 -8.5116 0.3758

Report data Creative Commons License
This HTML file Creative Commons License