GENERAL INFO

Title: benfuresate_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369655
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16O4S
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: -1166.22850563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 3.5574 2.9165 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8207 -108.3937 -113.3868 25.4063 12.9311 0.1069

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Energies

Energy Value Units
SCF Done: -1166.22850563 Eh
Zero-point correction 0.265040 Eh
Thermal correction to Energy 0.281911 Eh
Thermal correction to Enthalpy 0.282855 Eh
Thermal correction to Gibbs Free Energy 0.219573 Eh
Sum of electronic and zero-point Energies -1165.963466 Eh
Sum of electronic and thermal Energies -1165.946595 Eh
Sum of electronic and thermal Enthalpies -1165.945651 Eh
Sum of electronic and thermal Free Energies -1166.008932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 3.5574 2.9165 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8207 -108.3937 -113.3868 25.4063 12.9311 0.1069

JOB |

Energies

Energy Value Units
SCF Done: -1166.22850563 Eh

Energy Value Units
HF -1166.2285056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 3.5574 2.9165 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8207 -108.3937 -113.3868 25.4063 12.9311 0.1069

JOB |

Energies

Energy Value Units
SCF Done: -1166.22850563 Eh

Energy Value Units
HF -1166.2285056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 3.5574 2.9165 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8207 -108.3937 -113.3868 25.4063 12.9311 0.1069

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1166.33397167 Eh

Energy Value Units
HF -1166.3339717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9372 3.4444 2.6978 5.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4805 -107.9002 -112.3083 24.4307 12.0168 0.0738

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