GENERAL INFO

Title: Thiosultap-sodium_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343319
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H13NO6S4
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: -2297.45657772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1344 -6.6935 -3.0709 9.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2431 -139.0891 -125.8162 15.6920 -1.7220 5.8343

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Energies

Energy Value Units
SCF Done: -2297.45657772 Eh
Zero-point correction 0.210661 Eh
Thermal correction to Energy 0.229043 Eh
Thermal correction to Enthalpy 0.229987 Eh
Thermal correction to Gibbs Free Energy 0.164672 Eh
Sum of electronic and zero-point Energies -2297.245917 Eh
Sum of electronic and thermal Energies -2297.227535 Eh
Sum of electronic and thermal Enthalpies -2297.226590 Eh
Sum of electronic and thermal Free Energies -2297.291906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1344 -6.6935 -3.0709 9.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2431 -139.0891 -125.8162 15.6920 -1.7220 5.8343

JOB |

Energies

Energy Value Units
SCF Done: -2297.45657772 Eh

Energy Value Units
HF -2297.4565777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1344 -6.6935 -3.0709 9.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2431 -139.0890 -125.8162 15.6920 -1.7220 5.8343

JOB |

Energies

Energy Value Units
SCF Done: -2297.45657772 Eh

Energy Value Units
HF -2297.4565777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1344 -6.6935 -3.0709 9.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2431 -139.0890 -125.8162 15.6920 -1.7220 5.8343

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2297.62684577 Eh

Energy Value Units
HF -2297.6268458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8816 -6.4065 -2.9066 9.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1208 -137.2703 -123.9997 15.3819 -1.9394 5.6764

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