GENERAL INFO

Title: 000226093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O6S
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: -1321.25832361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8080 4.7714 3.7934 7.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2403 -120.1444 -110.5876 -13.1691 2.7871 -1.3034

JOB |

Energies

Energy Value Units
SCF Done: -1321.25825358 Eh
Zero-point correction 0.156873 Eh
Thermal correction to Energy 0.173978 Eh
Thermal correction to Enthalpy 0.174922 Eh
Thermal correction to Gibbs Free Energy 0.110538 Eh
Sum of electronic and zero-point Energies -1321.101381 Eh
Sum of electronic and thermal Energies -1321.084276 Eh
Sum of electronic and thermal Enthalpies -1321.083332 Eh
Sum of electronic and thermal Free Energies -1321.147716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5403 5.4552 3.0597 7.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1523 -117.4872 -110.3905 -13.4635 4.9601 1.6835

Report data Creative Commons License
This HTML file Creative Commons License