GENERAL INFO

Title: 000251940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O5S2
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: -1759.46957694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0407 3.2188 3.4118 6.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1931 -156.2595 -137.1866 20.4685 18.6253 15.2922

JOB |

Energies

Energy Value Units
SCF Done: -1759.46956902 Eh
Zero-point correction 0.193620 Eh
Thermal correction to Energy 0.214454 Eh
Thermal correction to Enthalpy 0.215398 Eh
Thermal correction to Gibbs Free Energy 0.139156 Eh
Sum of electronic and zero-point Energies -1759.275949 Eh
Sum of electronic and thermal Energies -1759.255115 Eh
Sum of electronic and thermal Enthalpies -1759.254171 Eh
Sum of electronic and thermal Free Energies -1759.330413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3272 -2.2826 -3.7177 6.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2823 -162.3012 -135.1920 -16.0389 -21.7596 8.7828

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