GENERAL INFO

Title: 000182241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 10 S 2
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: -2033.02709278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9144 -2.9613 -4.5414 11.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9725 -161.9235 -159.3039 1.5298 -8.4740 3.9695

JOB |

Energies

Energy Value Units
SCF Done: -2033.02700850 Eh
Zero-point correction 0.333241 Eh
Thermal correction to Energy 0.361594 Eh
Thermal correction to Enthalpy 0.362538 Eh
Thermal correction to Gibbs Free Energy 0.274381 Eh
Sum of electronic and zero-point Energies -2032.693767 Eh
Sum of electronic and thermal Energies -2032.665414 Eh
Sum of electronic and thermal Enthalpies -2032.664470 Eh
Sum of electronic and thermal Free Energies -2032.752628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9150 2.8546 -4.6080 11.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1077 -162.3298 -158.6676 1.4689 9.9239 -4.4477

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