GENERAL INFO

Title: 000103913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 8 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: -1628.68981338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3459 3.1632 -1.5551 5.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7473 -98.2607 -114.6008 -13.4345 -6.5931 -2.0638

JOB |

Energies

Energy Value Units
SCF Done: -1628.68977486 Eh
Zero-point correction 0.125182 Eh
Thermal correction to Energy 0.142456 Eh
Thermal correction to Enthalpy 0.143401 Eh
Thermal correction to Gibbs Free Energy 0.080292 Eh
Sum of electronic and zero-point Energies -1628.564593 Eh
Sum of electronic and thermal Energies -1628.547318 Eh
Sum of electronic and thermal Enthalpies -1628.546374 Eh
Sum of electronic and thermal Free Energies -1628.609482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3502 3.4116 0.8655 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5067 -98.0135 -115.7884 12.3075 -9.3774 0.8420

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