GENERAL INFO

Title: 000284378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O5S2
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: -1560.28725429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 1.1593 -0.1947 2.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5682 -135.8617 -117.9492 20.5456 1.6907 -8.6205

JOB |

Energies

Energy Value Units
SCF Done: -1560.28721850 Eh
Zero-point correction 0.226016 Eh
Thermal correction to Energy 0.244916 Eh
Thermal correction to Enthalpy 0.245860 Eh
Thermal correction to Gibbs Free Energy 0.178487 Eh
Sum of electronic and zero-point Energies -1560.061203 Eh
Sum of electronic and thermal Energies -1560.042302 Eh
Sum of electronic and thermal Enthalpies -1560.041358 Eh
Sum of electronic and thermal Free Energies -1560.108732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4645 0.8900 -0.4629 2.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2722 -132.3110 -116.5712 24.6279 1.9063 -5.1356

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