GENERAL INFO

Title: 000268640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O6S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -1664.06821368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6536 -1.5727 -0.0158 1.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3274 -131.7963 -112.4952 10.2900 -13.0018 -0.5973

JOB |

Energies

Energy Value Units
SCF Done: -1664.06818216 Eh
Zero-point correction 0.143848 Eh
Thermal correction to Energy 0.161685 Eh
Thermal correction to Enthalpy 0.162629 Eh
Thermal correction to Gibbs Free Energy 0.093305 Eh
Sum of electronic and zero-point Energies -1663.924335 Eh
Sum of electronic and thermal Energies -1663.906497 Eh
Sum of electronic and thermal Enthalpies -1663.905553 Eh
Sum of electronic and thermal Free Energies -1663.974878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6171 1.5466 0.3581 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1449 -128.9067 -112.6960 -13.0787 8.2659 -6.1144

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