GENERAL INFO

Title: 000286911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO5S
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: -1329.42753384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7420 1.6866 3.1478 3.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1205 -134.1410 -125.6222 -6.4329 8.7061 -2.0431

JOB |

Energies

Energy Value Units
SCF Done: -1329.42756452 Eh
Zero-point correction 0.215408 Eh
Thermal correction to Energy 0.234750 Eh
Thermal correction to Enthalpy 0.235694 Eh
Thermal correction to Gibbs Free Energy 0.163894 Eh
Sum of electronic and zero-point Energies -1329.212156 Eh
Sum of electronic and thermal Energies -1329.192814 Eh
Sum of electronic and thermal Enthalpies -1329.191870 Eh
Sum of electronic and thermal Free Energies -1329.263671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4296 -1.5634 -3.3613 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0411 -126.5251 -131.8806 11.5509 5.0798 4.2731

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