GENERAL INFO

Title: 000131303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 6 S 1
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: -1429.07195292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6105 1.1884 1.4382 10.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7951 -129.2776 -155.7939 17.9854 -20.0413 -9.2233

JOB |

Energies

Energy Value Units
SCF Done: -1429.07190786 Eh
Zero-point correction 0.367952 Eh
Thermal correction to Energy 0.392532 Eh
Thermal correction to Enthalpy 0.393477 Eh
Thermal correction to Gibbs Free Energy 0.313225 Eh
Sum of electronic and zero-point Energies -1428.703956 Eh
Sum of electronic and thermal Energies -1428.679375 Eh
Sum of electronic and thermal Enthalpies -1428.678431 Eh
Sum of electronic and thermal Free Energies -1428.758683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0834 -5.7862 0.2999 10.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5902 -129.5379 -144.2630 7.7049 15.9200 24.3114

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