GENERAL INFO

Title: Bensultap_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343346
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO4S4
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

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Energies

Energy Value Units
SCF Done: -2609.20527379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1834 -1.7960 -4.0077 4.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6693 -153.1262 -180.2337 9.8296 28.5851 -5.8321

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Energies

Energy Value Units
SCF Done: -2609.20527379 Eh
Zero-point correction 0.362514 Eh
Thermal correction to Energy 0.388952 Eh
Thermal correction to Enthalpy 0.389896 Eh
Thermal correction to Gibbs Free Energy 0.305029 Eh
Sum of electronic and zero-point Energies -2608.842759 Eh
Sum of electronic and thermal Energies -2608.816322 Eh
Sum of electronic and thermal Enthalpies -2608.815378 Eh
Sum of electronic and thermal Free Energies -2608.900245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1834 -1.7960 -4.0077 4.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6693 -153.1262 -180.2337 9.8296 28.5851 -5.8321

JOB |

Energies

Energy Value Units
SCF Done: -2609.20527379 Eh

Energy Value Units
HF -2609.2052738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1834 -1.7960 -4.0077 4.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6693 -153.1262 -180.2337 9.8296 28.5851 -5.8321

JOB |

Energies

Energy Value Units
SCF Done: -2609.20527379 Eh

Energy Value Units
HF -2609.2052738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1834 -1.7960 -4.0077 4.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.6693 -153.1262 -180.2337 9.8296 28.5851 -5.8321

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2609.38013876 Eh

Energy Value Units
HF -2609.3801388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1326 -1.6375 -3.9040 4.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7347 -152.6288 -178.9848 9.4623 27.5654 -5.4933

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