GENERAL INFO

Title: 000272712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5NO5S
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: -1021.45546114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9072 1.0684 -0.0011 6.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3211 -80.4280 -80.8751 -27.1398 0.0056 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1021.45545626 Eh
Zero-point correction 0.100815 Eh
Thermal correction to Energy 0.113051 Eh
Thermal correction to Enthalpy 0.113995 Eh
Thermal correction to Gibbs Free Energy 0.061664 Eh
Sum of electronic and zero-point Energies -1021.354641 Eh
Sum of electronic and thermal Energies -1021.342405 Eh
Sum of electronic and thermal Enthalpies -1021.341461 Eh
Sum of electronic and thermal Free Energies -1021.393793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8971 -1.1227 -0.0014 6.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2239 -81.1687 -80.8751 -28.1059 0.0043 -0.0022

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