GENERAL INFO

Title: 000240633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O8S2
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: -1827.38905715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 -5.7139 -6.9399 9.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6314 -159.3329 -157.2431 -12.8635 -19.5118 -5.5845

JOB |

Energies

Energy Value Units
SCF Done: -1827.38897906 Eh
Zero-point correction 0.309904 Eh
Thermal correction to Energy 0.336486 Eh
Thermal correction to Enthalpy 0.337430 Eh
Thermal correction to Gibbs Free Energy 0.249813 Eh
Sum of electronic and zero-point Energies -1827.079076 Eh
Sum of electronic and thermal Energies -1827.052493 Eh
Sum of electronic and thermal Enthalpies -1827.051549 Eh
Sum of electronic and thermal Free Energies -1827.139166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5868 8.6281 1.3381 9.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5212 -151.8131 -150.0337 17.6762 13.0060 2.2616

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