GENERAL INFO

Title: 000287370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO4S
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: -1062.83498043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6317 -0.0020 6.0419 8.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6945 -90.9097 -93.3000 0.0017 -10.6927 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1062.83497873 Eh
Zero-point correction 0.161494 Eh
Thermal correction to Energy 0.175960 Eh
Thermal correction to Enthalpy 0.176905 Eh
Thermal correction to Gibbs Free Energy 0.117358 Eh
Sum of electronic and zero-point Energies -1062.673485 Eh
Sum of electronic and thermal Energies -1062.659018 Eh
Sum of electronic and thermal Enthalpies -1062.658074 Eh
Sum of electronic and thermal Free Energies -1062.717620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5892 -0.0025 6.0881 8.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4392 -90.9097 -92.4869 0.0018 -8.9462 -0.0014

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