GENERAL INFO

Title: 000286936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S
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: -1368.69212996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1024 -2.8914 -2.5008 4.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6229 -128.9755 -141.4167 -24.3352 3.6815 6.0355

JOB |

Energies

Energy Value Units
SCF Done: -1368.69210847 Eh
Zero-point correction 0.243734 Eh
Thermal correction to Energy 0.263523 Eh
Thermal correction to Enthalpy 0.264467 Eh
Thermal correction to Gibbs Free Energy 0.191643 Eh
Sum of electronic and zero-point Energies -1368.448375 Eh
Sum of electronic and thermal Energies -1368.428586 Eh
Sum of electronic and thermal Enthalpies -1368.427641 Eh
Sum of electronic and thermal Free Energies -1368.500465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0344 -2.1890 -3.1993 4.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1116 -132.5646 -137.5458 -25.0734 -1.5686 7.6562

Report data Creative Commons License
This HTML file Creative Commons License