GENERAL INFO

Title: 000060055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 6 S 1
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: -1266.09055578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8258 5.5815 0.8258 7.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2687 -117.7301 -101.7163 18.5088 1.6462 -0.9125

JOB |

Energies

Energy Value Units
SCF Done: -1266.09048772 Eh
Zero-point correction 0.142863 Eh
Thermal correction to Energy 0.158639 Eh
Thermal correction to Enthalpy 0.159583 Eh
Thermal correction to Gibbs Free Energy 0.096159 Eh
Sum of electronic and zero-point Energies -1265.947625 Eh
Sum of electronic and thermal Energies -1265.931849 Eh
Sum of electronic and thermal Enthalpies -1265.930905 Eh
Sum of electronic and thermal Free Energies -1265.994329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0784 -5.4163 0.0115 7.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2586 -118.3313 -101.7054 18.1699 0.0346 0.0035

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