GENERAL INFO

Title: 000179148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1195.99489756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7879 -1.2969 -4.2335 5.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7285 -97.0188 -108.0088 7.2554 -11.6133 0.8831

JOB |

Energies

Energy Value Units
SCF Done: -1195.99486979 Eh
Zero-point correction 0.159872 Eh
Thermal correction to Energy 0.175863 Eh
Thermal correction to Enthalpy 0.176807 Eh
Thermal correction to Gibbs Free Energy 0.113417 Eh
Sum of electronic and zero-point Energies -1195.834997 Eh
Sum of electronic and thermal Energies -1195.819007 Eh
Sum of electronic and thermal Enthalpies -1195.818063 Eh
Sum of electronic and thermal Free Energies -1195.881453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9932 -1.9500 -3.7681 5.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9173 -102.0923 -101.2905 12.8196 2.1593 -5.0487

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