GENERAL INFO

Title: 000133622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -1711.97938074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -0.0254 1.6106 1.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0529 -127.1963 -144.4636 37.8445 0.3934 0.1956

JOB |

Energies

Energy Value Units
SCF Done: -1711.97937960 Eh
Zero-point correction 0.272591 Eh
Thermal correction to Energy 0.296006 Eh
Thermal correction to Enthalpy 0.296950 Eh
Thermal correction to Gibbs Free Energy 0.214468 Eh
Sum of electronic and zero-point Energies -1711.706788 Eh
Sum of electronic and thermal Energies -1711.683374 Eh
Sum of electronic and thermal Enthalpies -1711.682430 Eh
Sum of electronic and thermal Free Energies -1711.764912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -1.6109 0.0049 1.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7595 -144.6018 -124.4899 -0.0870 37.1410 -0.0169

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