GENERAL INFO

Title: 000286932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185210
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: -1329.44204006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1076 -2.4947 -3.1164 4.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3508 -120.6828 -134.0977 -22.1157 2.5454 6.7054

JOB |

Energies

Energy Value Units
SCF Done: -1329.44191931 Eh
Zero-point correction 0.215683 Eh
Thermal correction to Energy 0.234961 Eh
Thermal correction to Enthalpy 0.235906 Eh
Thermal correction to Gibbs Free Energy 0.163299 Eh
Sum of electronic and zero-point Energies -1329.226236 Eh
Sum of electronic and thermal Energies -1329.206958 Eh
Sum of electronic and thermal Enthalpies -1329.206014 Eh
Sum of electronic and thermal Free Energies -1329.278620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 -1.9834 -3.4880 4.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6807 -121.5848 -131.7448 -22.8510 0.2487 7.7163

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