GENERAL INFO

Title: 000089699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 10 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: -1855.10073695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.2312 0.0014 0.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6213 -139.6553 -132.8380 0.0026 21.9452 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1855.10075825 Eh
Zero-point correction 0.143767 Eh
Thermal correction to Energy 0.165436 Eh
Thermal correction to Enthalpy 0.166380 Eh
Thermal correction to Gibbs Free Energy 0.091994 Eh
Sum of electronic and zero-point Energies -1854.956991 Eh
Sum of electronic and thermal Energies -1854.935323 Eh
Sum of electronic and thermal Enthalpies -1854.934378 Eh
Sum of electronic and thermal Free Energies -1855.008764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.2310 -0.0015 0.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7531 -139.6136 -135.7070 -0.0025 21.0738 -0.0017

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