GENERAL INFO

Title: 000257475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO4S
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: -1337.67001957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7360 -2.7875 -2.0988 3.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1550 -133.3816 -129.3893 -4.0548 -8.4832 -6.7728

JOB |

Energies

Energy Value Units
SCF Done: -1337.66997371 Eh
Zero-point correction 0.357548 Eh
Thermal correction to Energy 0.381573 Eh
Thermal correction to Enthalpy 0.382517 Eh
Thermal correction to Gibbs Free Energy 0.299867 Eh
Sum of electronic and zero-point Energies -1337.312426 Eh
Sum of electronic and thermal Energies -1337.288401 Eh
Sum of electronic and thermal Enthalpies -1337.287457 Eh
Sum of electronic and thermal Free Energies -1337.370106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4764 3.4936 0.5394 3.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9798 -139.4655 -124.3616 -8.5609 2.9751 -1.6469

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