GENERAL INFO

Title: benfuresate_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369651
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: -1166.22944757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9543 3.9994 2.2786 5.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7249 -111.5307 -112.0252 -25.9743 -12.3773 1.4243

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Energies

Energy Value Units
SCF Done: -1166.22944757 Eh
Zero-point correction 0.265192 Eh
Thermal correction to Energy 0.281897 Eh
Thermal correction to Enthalpy 0.282842 Eh
Thermal correction to Gibbs Free Energy 0.220497 Eh
Sum of electronic and zero-point Energies -1165.964256 Eh
Sum of electronic and thermal Energies -1165.947550 Eh
Sum of electronic and thermal Enthalpies -1165.946606 Eh
Sum of electronic and thermal Free Energies -1166.008951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9543 3.9995 2.2786 5.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7249 -111.5307 -112.0252 -25.9743 -12.3773 1.4243

JOB |

Energies

Energy Value Units
SCF Done: -1166.22944757 Eh

Energy Value Units
HF -1166.2294476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9543 3.9994 2.2786 5.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7249 -111.5307 -112.0252 -25.9743 -12.3773 1.4243

JOB |

Energies

Energy Value Units
SCF Done: -1166.22944757 Eh

Energy Value Units
HF -1166.2294476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9543 3.9994 2.2786 5.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7249 -111.5307 -112.0252 -25.9743 -12.3773 1.4243

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1166.33490036 Eh

Energy Value Units
HF -1166.3349004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9304 3.8848 2.0618 5.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3750 -110.9558 -111.0667 -25.0076 -11.4204 1.4152

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