GENERAL INFO

Title: 000066787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 7 S 2
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: -1553.53869823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2119 6.3235 -0.2679 6.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4724 -93.3316 -107.0942 9.3980 17.0053 2.8187

JOB |

Energies

Energy Value Units
SCF Done: -1553.53868309 Eh
Zero-point correction 0.121286 Eh
Thermal correction to Energy 0.138130 Eh
Thermal correction to Enthalpy 0.139075 Eh
Thermal correction to Gibbs Free Energy 0.075980 Eh
Sum of electronic and zero-point Energies -1553.417397 Eh
Sum of electronic and thermal Energies -1553.400553 Eh
Sum of electronic and thermal Enthalpies -1553.399608 Eh
Sum of electronic and thermal Free Energies -1553.462703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0911 6.3320 0.4932 6.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8703 -90.8900 -109.0281 -10.1488 16.6602 -1.9862

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