GENERAL INFO

Title: 000267323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO6S
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: -1410.84018575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1751 0.5271 -0.8156 4.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2394 -138.8459 -115.0040 -1.9989 -8.0882 3.5496

JOB |

Energies

Energy Value Units
SCF Done: -1410.84024998 Eh
Zero-point correction 0.333393 Eh
Thermal correction to Energy 0.358279 Eh
Thermal correction to Enthalpy 0.359223 Eh
Thermal correction to Gibbs Free Energy 0.273335 Eh
Sum of electronic and zero-point Energies -1410.506857 Eh
Sum of electronic and thermal Energies -1410.481971 Eh
Sum of electronic and thermal Enthalpies -1410.481027 Eh
Sum of electronic and thermal Free Energies -1410.566915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6172 -2.2092 -0.6352 4.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7080 -124.4178 -136.8276 11.9181 -4.2852 -7.8595

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