GENERAL INFO

Title: 000117057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 5 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: -1098.79906339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8077 0.2971 0.8103 2.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1361 -87.5490 -84.2084 10.9829 3.2744 -5.6363

JOB |

Energies

Energy Value Units
SCF Done: -1098.79903127 Eh
Zero-point correction 0.137380 Eh
Thermal correction to Energy 0.151861 Eh
Thermal correction to Enthalpy 0.152805 Eh
Thermal correction to Gibbs Free Energy 0.093970 Eh
Sum of electronic and zero-point Energies -1098.661651 Eh
Sum of electronic and thermal Energies -1098.647170 Eh
Sum of electronic and thermal Enthalpies -1098.646226 Eh
Sum of electronic and thermal Free Energies -1098.705061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8281 -0.0519 0.8168 2.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6851 -84.0868 -87.7133 9.9744 -5.8060 5.3918

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