GENERAL INFO

Title: 000226279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO5S
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: -1486.51962265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6004 -6.5345 -4.7652 8.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3593 -149.8784 -155.0981 4.9404 16.9363 -15.3918

JOB |

Energies

Energy Value Units
SCF Done: -1486.51962615 Eh
Zero-point correction 0.327675 Eh
Thermal correction to Energy 0.352832 Eh
Thermal correction to Enthalpy 0.353776 Eh
Thermal correction to Gibbs Free Energy 0.267508 Eh
Sum of electronic and zero-point Energies -1486.191951 Eh
Sum of electronic and thermal Energies -1486.166794 Eh
Sum of electronic and thermal Enthalpies -1486.165850 Eh
Sum of electronic and thermal Free Energies -1486.252118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8480 6.2748 -4.7936 8.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5581 -146.8864 -153.1795 -5.8135 -11.6464 20.5045

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