GENERAL INFO

Title: 000283771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO7S2
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: -1882.41379540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1218 6.0746 2.9633 8.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8187 -160.5349 -144.9692 -3.1897 -10.9340 -5.8794

JOB |

Energies

Energy Value Units
SCF Done: -1882.41382068 Eh
Zero-point correction 0.311254 Eh
Thermal correction to Energy 0.337382 Eh
Thermal correction to Enthalpy 0.338326 Eh
Thermal correction to Gibbs Free Energy 0.250574 Eh
Sum of electronic and zero-point Energies -1882.102567 Eh
Sum of electronic and thermal Energies -1882.076439 Eh
Sum of electronic and thermal Enthalpies -1882.075495 Eh
Sum of electronic and thermal Free Energies -1882.163246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0801 6.5639 3.4916 8.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5660 -159.4372 -145.9986 3.6962 -8.8019 -9.1721

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