GENERAL INFO

Title: 000109473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 5 S 2
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: -1420.66960915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0973 -1.1568 1.1883 4.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4174 -99.4125 -90.8477 11.2082 -1.6108 -0.1326

JOB |

Energies

Energy Value Units
SCF Done: -1420.66954680 Eh
Zero-point correction 0.126769 Eh
Thermal correction to Energy 0.140961 Eh
Thermal correction to Enthalpy 0.141905 Eh
Thermal correction to Gibbs Free Energy 0.084254 Eh
Sum of electronic and zero-point Energies -1420.542777 Eh
Sum of electronic and thermal Energies -1420.528586 Eh
Sum of electronic and thermal Enthalpies -1420.527641 Eh
Sum of electronic and thermal Free Energies -1420.585293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2433 0.6390 -1.0619 4.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5834 -97.1024 -90.5867 -12.1782 1.8446 -0.3062

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