GENERAL INFO

Title: 000171080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108110
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: -1628.62977690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0913 1.6281 -1.2003 7.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9430 -120.2288 -114.9257 -2.3567 1.6413 0.2674

JOB |

Energies

Energy Value Units
SCF Done: -1628.62978566 Eh
Zero-point correction 0.124845 Eh
Thermal correction to Energy 0.141570 Eh
Thermal correction to Enthalpy 0.142514 Eh
Thermal correction to Gibbs Free Energy 0.081218 Eh
Sum of electronic and zero-point Energies -1628.504940 Eh
Sum of electronic and thermal Energies -1628.488216 Eh
Sum of electronic and thermal Enthalpies -1628.487271 Eh
Sum of electronic and thermal Free Energies -1628.548568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2025 -1.3334 -0.8486 7.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7152 -119.8906 -115.1600 -2.7748 -1.9899 -0.8871

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