GENERAL INFO

Title: Bensultap_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343345
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: -2609.20478795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1015 0.4024 -3.1799 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6387 -166.8601 -180.0766 -27.2145 -31.6944 -11.8617

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Energies

Energy Value Units
SCF Done: -2609.20478795 Eh
Zero-point correction 0.362179 Eh
Thermal correction to Energy 0.388854 Eh
Thermal correction to Enthalpy 0.389799 Eh
Thermal correction to Gibbs Free Energy 0.302446 Eh
Sum of electronic and zero-point Energies -2608.842609 Eh
Sum of electronic and thermal Energies -2608.815934 Eh
Sum of electronic and thermal Enthalpies -2608.814989 Eh
Sum of electronic and thermal Free Energies -2608.902342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1015 0.4024 -3.1799 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6387 -166.8601 -180.0766 -27.2145 -31.6944 -11.8617

JOB |

Energies

Energy Value Units
SCF Done: -2609.20478795 Eh

Energy Value Units
HF -2609.204788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1015 0.4024 -3.1799 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6387 -166.8601 -180.0766 -27.2145 -31.6944 -11.8617

JOB |

Energies

Energy Value Units
SCF Done: -2609.20478795 Eh

Energy Value Units
HF -2609.204788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1015 0.4024 -3.1799 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6387 -166.8601 -180.0766 -27.2145 -31.6944 -11.8617

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2609.38012072 Eh

Energy Value Units
HF -2609.3801207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9993 0.4742 -3.1054 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2720 -165.8266 -178.7915 -26.3004 -30.5523 -11.3443

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