GENERAL INFO

Title: 000272268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O5S2
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: -1797.62375749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 -4.7437 0.9600 5.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4352 -153.9583 -147.7478 0.4659 -3.7256 -0.6051

JOB |

Energies

Energy Value Units
SCF Done: -1797.62375749 Eh
Zero-point correction 0.200672 Eh
Thermal correction to Energy 0.221432 Eh
Thermal correction to Enthalpy 0.222376 Eh
Thermal correction to Gibbs Free Energy 0.148848 Eh
Sum of electronic and zero-point Energies -1797.423085 Eh
Sum of electronic and thermal Energies -1797.402325 Eh
Sum of electronic and thermal Enthalpies -1797.401381 Eh
Sum of electronic and thermal Free Energies -1797.474909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7917 4.8001 0.8165 5.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0648 -148.7942 -148.7108 -0.6657 4.1553 -1.6745

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