GENERAL INFO

Title: Thiosultap-sodium_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343316
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2297.46409075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8519 -6.9556 -3.3779 10.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0219 -141.6919 -126.1632 16.3787 -1.4718 6.7172

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Energies

Energy Value Units
SCF Done: -2297.46409075 Eh
Zero-point correction 0.210473 Eh
Thermal correction to Energy 0.228915 Eh
Thermal correction to Enthalpy 0.229859 Eh
Thermal correction to Gibbs Free Energy 0.164376 Eh
Sum of electronic and zero-point Energies -2297.253618 Eh
Sum of electronic and thermal Energies -2297.235176 Eh
Sum of electronic and thermal Enthalpies -2297.234232 Eh
Sum of electronic and thermal Free Energies -2297.299715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8519 -6.9556 -3.3779 10.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0219 -141.6919 -126.1632 16.3787 -1.4718 6.7172

JOB |

Energies

Energy Value Units
SCF Done: -2297.46409075 Eh

Energy Value Units
HF -2297.4640907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8519 -6.9556 -3.3779 10.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0219 -141.6919 -126.1632 16.3787 -1.4718 6.7172

JOB |

Energies

Energy Value Units
SCF Done: -2297.46409075 Eh

Energy Value Units
HF -2297.4640907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8519 -6.9556 -3.3779 10.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0219 -141.6919 -126.1632 16.3787 -1.4718 6.7172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2297.63361171 Eh

Energy Value Units
HF -2297.6336117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5711 -6.6572 -3.2014 9.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9105 -139.8025 -124.2975 16.0809 -1.6992 6.5624

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