GENERAL INFO

Title: 000006962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 7 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: -1231.87469920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7985 2.8665 3.1110 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1156 -96.2415 -104.3665 -5.5664 4.1917 -7.6470

JOB |

Energies

Energy Value Units
SCF Done: -1231.87469115 Eh
Zero-point correction 0.134807 Eh
Thermal correction to Energy 0.150811 Eh
Thermal correction to Enthalpy 0.151756 Eh
Thermal correction to Gibbs Free Energy 0.089840 Eh
Sum of electronic and zero-point Energies -1231.739884 Eh
Sum of electronic and thermal Energies -1231.723880 Eh
Sum of electronic and thermal Enthalpies -1231.722936 Eh
Sum of electronic and thermal Free Energies -1231.784852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9457 -2.8504 2.9876 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6655 -96.4998 -104.1073 -6.0887 -4.1218 7.7672

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