GENERAL INFO

Title: 000299203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O6S2
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: -1522.45935308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 0.9925 -0.0030 0.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9283 -93.3942 -107.3885 -0.0657 -16.5841 -0.0630

JOB |

Energies

Energy Value Units
SCF Done: -1522.45930564 Eh
Zero-point correction 0.234189 Eh
Thermal correction to Energy 0.254232 Eh
Thermal correction to Enthalpy 0.255176 Eh
Thermal correction to Gibbs Free Energy 0.186755 Eh
Sum of electronic and zero-point Energies -1522.225116 Eh
Sum of electronic and thermal Energies -1522.205073 Eh
Sum of electronic and thermal Enthalpies -1522.204129 Eh
Sum of electronic and thermal Free Energies -1522.272550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 0.9936 -0.0013 0.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7915 -92.9879 -104.5285 -0.0414 -14.3258 -0.0047

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