GENERAL INFO

Title: 000217440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO4S2
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: -1658.30776527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6727 5.1515 2.0710 7.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7213 -135.1082 -139.2688 -9.3905 -1.6558 -1.5474

JOB |

Energies

Energy Value Units
SCF Done: -1658.30778221 Eh
Zero-point correction 0.324046 Eh
Thermal correction to Energy 0.348759 Eh
Thermal correction to Enthalpy 0.349703 Eh
Thermal correction to Gibbs Free Energy 0.263288 Eh
Sum of electronic and zero-point Energies -1657.983736 Eh
Sum of electronic and thermal Energies -1657.959023 Eh
Sum of electronic and thermal Enthalpies -1657.958079 Eh
Sum of electronic and thermal Free Energies -1658.044495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1689 4.7994 1.3807 7.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5958 -134.0900 -136.9387 4.1738 3.5028 2.5124

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