GENERAL INFO

Title: 000285619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4S
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: -1257.96915391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6088 0.2778 -2.9872 3.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3642 -121.1840 -132.4413 -2.6770 -5.1335 5.7259

JOB |

Energies

Energy Value Units
SCF Done: -1257.96911120 Eh
Zero-point correction 0.282531 Eh
Thermal correction to Energy 0.301882 Eh
Thermal correction to Enthalpy 0.302826 Eh
Thermal correction to Gibbs Free Energy 0.232015 Eh
Sum of electronic and zero-point Energies -1257.686580 Eh
Sum of electronic and thermal Energies -1257.667229 Eh
Sum of electronic and thermal Enthalpies -1257.666285 Eh
Sum of electronic and thermal Free Energies -1257.737096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7211 -1.8124 2.2627 3.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7964 -125.5874 -125.0421 3.8363 8.6117 7.7846

Report data Creative Commons License
This HTML file Creative Commons License