GENERAL INFO

Title: 000267553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O6S
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: -1275.61516191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 2.5305 -1.7823 3.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0397 -121.0098 -105.8557 7.3036 -21.5864 -6.2295

JOB |

Energies

Energy Value Units
SCF Done: -1275.61511396 Eh
Zero-point correction 0.238360 Eh
Thermal correction to Energy 0.257456 Eh
Thermal correction to Enthalpy 0.258400 Eh
Thermal correction to Gibbs Free Energy 0.187575 Eh
Sum of electronic and zero-point Energies -1275.376754 Eh
Sum of electronic and thermal Energies -1275.357658 Eh
Sum of electronic and thermal Enthalpies -1275.356714 Eh
Sum of electronic and thermal Free Energies -1275.427539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8954 -2.9467 -0.2521 3.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2960 -113.6263 -115.8025 15.9584 15.0651 7.4354

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