GENERAL INFO

Title: Thiosultap-sodium_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343318
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: -2297.45856012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6643 8.3114 -3.2142 10.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0213 -132.5577 -124.1628 16.2498 -0.2533 -2.4333

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Energies

Energy Value Units
SCF Done: -2297.45856012 Eh
Zero-point correction 0.210469 Eh
Thermal correction to Energy 0.228987 Eh
Thermal correction to Enthalpy 0.229931 Eh
Thermal correction to Gibbs Free Energy 0.163993 Eh
Sum of electronic and zero-point Energies -2297.248091 Eh
Sum of electronic and thermal Energies -2297.229573 Eh
Sum of electronic and thermal Enthalpies -2297.228629 Eh
Sum of electronic and thermal Free Energies -2297.294567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6643 8.3114 -3.2142 10.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0213 -132.5577 -124.1628 16.2498 -0.2533 -2.4334

JOB |

Energies

Energy Value Units
SCF Done: -2297.45856012 Eh

Energy Value Units
HF -2297.4585601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6643 8.3114 -3.2143 10.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0213 -132.5577 -124.1628 16.2498 -0.2533 -2.4333

JOB |

Energies

Energy Value Units
SCF Done: -2297.45856012 Eh

Energy Value Units
HF -2297.4585601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6643 8.3114 -3.2143 10.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0213 -132.5577 -124.1628 16.2498 -0.2533 -2.4333

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2297.62892349 Eh

Energy Value Units
HF -2297.6289235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4877 7.9666 -3.0324 9.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6030 -131.0352 -122.4403 15.9921 0.0565 -2.4138

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