GENERAL INFO

Title: 000257858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O6S2
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: -1677.04940112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 6.3335 -3.6144 7.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1884 -150.3706 -137.8316 0.1252 0.1191 4.1634

JOB |

Energies

Energy Value Units
SCF Done: -1677.04945880 Eh
Zero-point correction 0.305863 Eh
Thermal correction to Energy 0.328392 Eh
Thermal correction to Enthalpy 0.329336 Eh
Thermal correction to Gibbs Free Energy 0.249181 Eh
Sum of electronic and zero-point Energies -1676.743595 Eh
Sum of electronic and thermal Energies -1676.721067 Eh
Sum of electronic and thermal Enthalpies -1676.720123 Eh
Sum of electronic and thermal Free Energies -1676.800278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 6.2046 -3.8319 7.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1880 -147.5517 -137.6188 0.1143 0.1769 3.3927

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