GENERAL INFO

Title: Thiosultap-sodium_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343317
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: -2297.45658326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1101 -6.7029 -3.0740 9.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3322 -139.0142 -125.8112 15.7048 -1.7259 5.8224

JOB |

Energies

Energy Value Units
SCF Done: -2297.45658326 Eh
Zero-point correction 0.210678 Eh
Thermal correction to Energy 0.229054 Eh
Thermal correction to Enthalpy 0.229999 Eh
Thermal correction to Gibbs Free Energy 0.164722 Eh
Sum of electronic and zero-point Energies -2297.245906 Eh
Sum of electronic and thermal Energies -2297.227529 Eh
Sum of electronic and thermal Enthalpies -2297.226585 Eh
Sum of electronic and thermal Free Energies -2297.291861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1101 -6.7029 -3.0740 9.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3322 -139.0142 -125.8112 15.7048 -1.7259 5.8224

JOB |

Energies

Energy Value Units
SCF Done: -2297.45658326 Eh

Energy Value Units
HF -2297.4565833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1101 -6.7029 -3.0740 9.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3322 -139.0142 -125.8112 15.7048 -1.7259 5.8224

JOB |

Energies

Energy Value Units
SCF Done: -2297.45658326 Eh

Energy Value Units
HF -2297.4565833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1101 -6.7029 -3.0740 9.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3322 -139.0142 -125.8112 15.7048 -1.7259 5.8224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2297.62686438 Eh

Energy Value Units
HF -2297.6268644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8582 -6.4156 -2.9095 9.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2063 -137.1977 -123.9954 15.3945 -1.9437 5.6643

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