GENERAL INFO

Title: benfuresate_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369652
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: -1166.22823004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7067 7.1994 -1.3153 9.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7442 -100.0365 -114.8649 -6.6357 7.5093 -1.9943

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Energies

Energy Value Units
SCF Done: -1166.22823004 Eh
Zero-point correction 0.265108 Eh
Thermal correction to Energy 0.281925 Eh
Thermal correction to Enthalpy 0.282869 Eh
Thermal correction to Gibbs Free Energy 0.220213 Eh
Sum of electronic and zero-point Energies -1165.963122 Eh
Sum of electronic and thermal Energies -1165.946305 Eh
Sum of electronic and thermal Enthalpies -1165.945361 Eh
Sum of electronic and thermal Free Energies -1166.008017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7067 7.1994 -1.3153 9.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7442 -100.0365 -114.8649 -6.6357 7.5093 -1.9943

JOB |

Energies

Energy Value Units
SCF Done: -1166.22823004 Eh

Energy Value Units
HF -1166.22823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7067 7.1994 -1.3153 9.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7442 -100.0365 -114.8649 -6.6357 7.5093 -1.9943

JOB |

Energies

Energy Value Units
SCF Done: -1166.22823004 Eh

Energy Value Units
HF -1166.22823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7067 7.1994 -1.3153 9.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7442 -100.0365 -114.8649 -6.6357 7.5093 -1.9943

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1166.33373180 Eh

Energy Value Units
HF -1166.3337318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5901 6.8915 -1.1530 8.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6833 -99.8779 -113.7043 -6.3659 6.8523 -1.9246

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