GENERAL INFO

Title: 000017458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 8 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: -1976.00042957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1674 -1.4305 0.1486 1.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.1506 -162.6003 -140.9514 -3.5201 16.1684 4.9019

JOB |

Energies

Energy Value Units
SCF Done: -1976.00043775 Eh
Zero-point correction 0.352155 Eh
Thermal correction to Energy 0.379925 Eh
Thermal correction to Enthalpy 0.380869 Eh
Thermal correction to Gibbs Free Energy 0.290704 Eh
Sum of electronic and zero-point Energies -1975.648283 Eh
Sum of electronic and thermal Energies -1975.620513 Eh
Sum of electronic and thermal Enthalpies -1975.619568 Eh
Sum of electronic and thermal Free Energies -1975.709733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1559 0.3250 -1.4022 1.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8126 -139.7352 -162.4938 -11.1709 -6.9544 3.0089

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