GENERAL INFO

Title: Thiosultap-sodium_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343315
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: -2297.46624846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0982 8.7683 -3.5485 10.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1224 -134.1868 -123.9028 17.6929 -0.9060 -2.6800

JOB |

Energies

Energy Value Units
SCF Done: -2297.46624846 Eh
Zero-point correction 0.209889 Eh
Thermal correction to Energy 0.227650 Eh
Thermal correction to Enthalpy 0.228594 Eh
Thermal correction to Gibbs Free Energy 0.164900 Eh
Sum of electronic and zero-point Energies -2297.256360 Eh
Sum of electronic and thermal Energies -2297.238598 Eh
Sum of electronic and thermal Enthalpies -2297.237654 Eh
Sum of electronic and thermal Free Energies -2297.301349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0982 8.7683 -3.5485 10.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1224 -134.1868 -123.9028 17.6929 -0.9060 -2.6800

JOB |

Energies

Energy Value Units
SCF Done: -2297.46624846 Eh

Energy Value Units
HF -2297.4662485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0982 8.7683 -3.5485 10.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1224 -134.1868 -123.9028 17.6929 -0.9060 -2.6800

JOB |

Energies

Energy Value Units
SCF Done: -2297.46624846 Eh

Energy Value Units
HF -2297.4662485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0982 8.7683 -3.5485 10.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1224 -134.1868 -123.9028 17.6929 -0.9060 -2.6800

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2297.63586790 Eh

Energy Value Units
HF -2297.6358679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9012 8.4001 -3.3538 10.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6931 -132.6065 -122.1710 17.4140 -0.5864 -2.6872

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