GENERAL INFO

Title: 000260023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O8S2
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: -1633.47356315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4915 3.8406 -1.9076 5.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1725 -115.5726 -107.1861 9.0959 -1.9872 -16.0521

JOB |

Energies

Energy Value Units
SCF Done: -1633.47369013 Eh
Zero-point correction 0.215245 Eh
Thermal correction to Energy 0.235975 Eh
Thermal correction to Enthalpy 0.236919 Eh
Thermal correction to Gibbs Free Energy 0.165215 Eh
Sum of electronic and zero-point Energies -1633.258445 Eh
Sum of electronic and thermal Energies -1633.237715 Eh
Sum of electronic and thermal Enthalpies -1633.236771 Eh
Sum of electronic and thermal Free Energies -1633.308475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9778 -3.6430 -1.2196 5.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0529 -113.2244 -113.2447 9.9142 2.3237 15.8744

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