GENERAL INFO

Title: 000230704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5S
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: -1407.93728868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7733 -1.3161 5.6612 8.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7859 -122.6500 -149.8544 1.6997 -21.7421 -1.4025

JOB |

Energies

Energy Value Units
SCF Done: -1407.93722974 Eh
Zero-point correction 0.271642 Eh
Thermal correction to Energy 0.293040 Eh
Thermal correction to Enthalpy 0.293984 Eh
Thermal correction to Gibbs Free Energy 0.219938 Eh
Sum of electronic and zero-point Energies -1407.665588 Eh
Sum of electronic and thermal Energies -1407.644190 Eh
Sum of electronic and thermal Enthalpies -1407.643246 Eh
Sum of electronic and thermal Free Energies -1407.717292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6299 3.2858 -4.9625 8.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4679 -122.5875 -148.9113 -4.7715 21.1711 3.6212

Report data Creative Commons License
This HTML file Creative Commons License