GENERAL INFO

Title: 000066641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 5 S 1
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: -1138.07739013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5414 1.9832 1.4134 6.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7116 -82.9841 -99.2198 -5.7497 9.0781 -0.3938

JOB |

Energies

Energy Value Units
SCF Done: -1138.07738978 Eh
Zero-point correction 0.166930 Eh
Thermal correction to Energy 0.182402 Eh
Thermal correction to Enthalpy 0.183346 Eh
Thermal correction to Gibbs Free Energy 0.123791 Eh
Sum of electronic and zero-point Energies -1137.910460 Eh
Sum of electronic and thermal Energies -1137.894988 Eh
Sum of electronic and thermal Enthalpies -1137.894044 Eh
Sum of electronic and thermal Free Energies -1137.953598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5852 -1.8526 1.4182 6.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8807 -83.2999 -99.5309 -6.4003 -9.1719 0.6927

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