GENERAL INFO

Title: 000266856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO4S
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: -1411.38654216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7854 1.4737 -3.4448 4.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9922 -146.1817 -144.5405 -3.0250 -2.9845 7.9503

JOB |

Energies

Energy Value Units
SCF Done: -1411.38658418 Eh
Zero-point correction 0.325008 Eh
Thermal correction to Energy 0.347601 Eh
Thermal correction to Enthalpy 0.348546 Eh
Thermal correction to Gibbs Free Energy 0.269138 Eh
Sum of electronic and zero-point Energies -1411.061576 Eh
Sum of electronic and thermal Energies -1411.038983 Eh
Sum of electronic and thermal Enthalpies -1411.038039 Eh
Sum of electronic and thermal Free Energies -1411.117446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9885 1.8286 -3.1511 4.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2643 -147.4630 -143.1911 -4.2754 -1.2899 7.1802

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