GENERAL INFO

Title: 000243937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O6S
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: -1345.73313695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1459 2.9293 2.6710 9.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7537 -124.9812 -115.4292 2.0821 8.4263 -1.7207

JOB |

Energies

Energy Value Units
SCF Done: -1345.73309170 Eh
Zero-point correction 0.220330 Eh
Thermal correction to Energy 0.240080 Eh
Thermal correction to Enthalpy 0.241024 Eh
Thermal correction to Gibbs Free Energy 0.168261 Eh
Sum of electronic and zero-point Energies -1345.512762 Eh
Sum of electronic and thermal Energies -1345.493012 Eh
Sum of electronic and thermal Enthalpies -1345.492067 Eh
Sum of electronic and thermal Free Energies -1345.564831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8422 -1.6703 4.2175 9.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4379 -120.6179 -121.0601 -1.1894 -10.1700 5.8885

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