GENERAL INFO

Title: 000007322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1118.68343601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6783 -0.6645 -1.3466 3.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3819 -82.1679 -90.6490 9.0291 -9.1341 1.8843

JOB |

Energies

Energy Value Units
SCF Done: -1118.68342893 Eh
Zero-point correction 0.126140 Eh
Thermal correction to Energy 0.139706 Eh
Thermal correction to Enthalpy 0.140650 Eh
Thermal correction to Gibbs Free Energy 0.085262 Eh
Sum of electronic and zero-point Energies -1118.557288 Eh
Sum of electronic and thermal Energies -1118.543723 Eh
Sum of electronic and thermal Enthalpies -1118.542779 Eh
Sum of electronic and thermal Free Energies -1118.598167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6415 -0.6608 1.4193 3.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3279 -82.3212 -91.3092 -9.0532 -9.0744 -2.1010

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