GENERAL INFO

Title: 000079724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 6 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: -1749.54503912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 5.5909 0.0020 5.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2259 -143.3732 -150.5717 -0.0031 27.7621 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1749.54499602 Eh
Zero-point correction 0.330709 Eh
Thermal correction to Energy 0.355977 Eh
Thermal correction to Enthalpy 0.356921 Eh
Thermal correction to Gibbs Free Energy 0.268587 Eh
Sum of electronic and zero-point Energies -1749.214287 Eh
Sum of electronic and thermal Energies -1749.189019 Eh
Sum of electronic and thermal Enthalpies -1749.188075 Eh
Sum of electronic and thermal Free Energies -1749.276409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 5.5910 0.0028 5.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7472 -143.3198 -149.0505 -0.0214 27.6746 -0.0046

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