GENERAL INFO

Title: 000133266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 6 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: -1192.31449742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3545 2.9213 -6.0978 9.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5739 -91.4172 -98.4456 1.6886 -14.9455 0.4326

JOB |

Energies

Energy Value Units
SCF Done: -1192.31449526 Eh
Zero-point correction 0.171491 Eh
Thermal correction to Energy 0.189110 Eh
Thermal correction to Enthalpy 0.190054 Eh
Thermal correction to Gibbs Free Energy 0.123722 Eh
Sum of electronic and zero-point Energies -1192.143004 Eh
Sum of electronic and thermal Energies -1192.125385 Eh
Sum of electronic and thermal Enthalpies -1192.124441 Eh
Sum of electronic and thermal Free Energies -1192.190773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4031 2.8237 6.0928 9.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1425 -91.2689 -99.5727 -1.7835 -16.2598 -0.1112

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