GENERAL INFO

Title: Bensultap_CONF163_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343348
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: -2609.20405749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4860 4.7742 -0.0018 15.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4959 -175.6620 -178.9601 -14.9965 5.1126 -3.0792

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Energies

Energy Value Units
SCF Done: -2609.20405749 Eh
Zero-point correction 0.361357 Eh
Thermal correction to Energy 0.388346 Eh
Thermal correction to Enthalpy 0.389290 Eh
Thermal correction to Gibbs Free Energy 0.300843 Eh
Sum of electronic and zero-point Energies -2608.842701 Eh
Sum of electronic and thermal Energies -2608.815711 Eh
Sum of electronic and thermal Enthalpies -2608.814767 Eh
Sum of electronic and thermal Free Energies -2608.903215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4860 4.7742 -0.0018 15.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4959 -175.6620 -178.9601 -14.9965 5.1126 -3.0792

JOB |

Energies

Energy Value Units
SCF Done: -2609.20405749 Eh

Energy Value Units
HF -2609.2040575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4860 4.7742 -0.0018 15.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4959 -175.6620 -178.9601 -14.9965 5.1126 -3.0792

JOB |

Energies

Energy Value Units
SCF Done: -2609.20405749 Eh

Energy Value Units
HF -2609.2040575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4860 4.7742 -0.0018 15.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4959 -175.6620 -178.9601 -14.9965 5.1126 -3.0792

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2609.37955920 Eh

Energy Value Units
HF -2609.3795592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0056 4.6827 0.0086 14.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7514 -174.4273 -177.5730 -14.2415 5.2070 -2.8083

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