GENERAL INFO

Title: 000239995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO6S
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: -1412.00857151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 0.6813 2.6565 3.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4547 -149.8716 -133.6576 -7.9756 8.9319 6.5585

JOB |

Energies

Energy Value Units
SCF Done: -1412.00855266 Eh
Zero-point correction 0.354853 Eh
Thermal correction to Energy 0.380737 Eh
Thermal correction to Enthalpy 0.381681 Eh
Thermal correction to Gibbs Free Energy 0.296136 Eh
Sum of electronic and zero-point Energies -1411.653699 Eh
Sum of electronic and thermal Energies -1411.627816 Eh
Sum of electronic and thermal Enthalpies -1411.626872 Eh
Sum of electronic and thermal Free Energies -1411.712417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6887 -0.1225 -2.5553 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2570 -153.6621 -131.0803 -1.3133 7.4726 -6.2255

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