GENERAL INFO

Title: 000267634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165033
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: -1337.69906338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3251 1.5502 -5.8301 7.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7370 -137.1751 -138.3006 -20.5217 18.0464 6.6455

JOB |

Energies

Energy Value Units
SCF Done: -1337.69902885 Eh
Zero-point correction 0.358795 Eh
Thermal correction to Energy 0.383129 Eh
Thermal correction to Enthalpy 0.384073 Eh
Thermal correction to Gibbs Free Energy 0.300279 Eh
Sum of electronic and zero-point Energies -1337.340234 Eh
Sum of electronic and thermal Energies -1337.315900 Eh
Sum of electronic and thermal Enthalpies -1337.314956 Eh
Sum of electronic and thermal Free Energies -1337.398749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5140 -5.2777 -2.6203 7.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7634 -137.1431 -137.9670 14.3655 23.9164 -5.4759

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