GENERAL INFO

Title: dithianon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279983
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H4N2O2S2
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: -1592.45041467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5188 -0.0008 -1.6639 10.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7587 -150.6182 -130.0863 0.0045 -19.8103 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1592.45041467 Eh
Zero-point correction 0.142796 Eh
Thermal correction to Energy 0.159505 Eh
Thermal correction to Enthalpy 0.160449 Eh
Thermal correction to Gibbs Free Energy 0.096328 Eh
Sum of electronic and zero-point Energies -1592.307619 Eh
Sum of electronic and thermal Energies -1592.290910 Eh
Sum of electronic and thermal Enthalpies -1592.289966 Eh
Sum of electronic and thermal Free Energies -1592.354086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5188 -0.0008 -1.6639 10.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7587 -150.6182 -130.0863 0.0045 -19.8103 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1592.45041467 Eh

Energy Value Units
HF -1592.4504147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5188 -0.0009 -1.6639 10.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7587 -150.6182 -130.0863 0.0045 -19.8103 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1592.45041467 Eh

Energy Value Units
HF -1592.4504147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5188 -0.0009 -1.6639 10.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7587 -150.6182 -130.0863 0.0045 -19.8103 -0.0063

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1592.52167526 Eh

Energy Value Units
HF -1592.5216753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6060 -0.0008 -1.7792 10.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0998 -149.9688 -129.3794 0.0045 -20.0242 -0.0065

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