GENERAL INFO

Title: 000281344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O5S
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: -1401.96535958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0026 -7.6668 -2.4044 8.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0650 -139.8799 -120.6631 -6.2886 18.6903 -1.2748

JOB |

Energies

Energy Value Units
SCF Done: -1401.96536851 Eh
Zero-point correction 0.241138 Eh
Thermal correction to Energy 0.262633 Eh
Thermal correction to Enthalpy 0.263577 Eh
Thermal correction to Gibbs Free Energy 0.187965 Eh
Sum of electronic and zero-point Energies -1401.724231 Eh
Sum of electronic and thermal Energies -1401.702735 Eh
Sum of electronic and thermal Enthalpies -1401.701791 Eh
Sum of electronic and thermal Free Energies -1401.777403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9501 2.8092 -7.5346 8.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9729 -129.1488 -133.4055 -19.3219 -9.8492 5.5656

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