GENERAL INFO

Title: 000225491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3S
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: -1098.30945580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0053 3.0627 2.8223 4.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1432 -93.7205 -94.4929 -12.1790 -12.8250 -4.5329

JOB |

Energies

Energy Value Units
SCF Done: -1098.30940288 Eh
Zero-point correction 0.190734 Eh
Thermal correction to Energy 0.206558 Eh
Thermal correction to Enthalpy 0.207502 Eh
Thermal correction to Gibbs Free Energy 0.146748 Eh
Sum of electronic and zero-point Energies -1098.118669 Eh
Sum of electronic and thermal Energies -1098.102845 Eh
Sum of electronic and thermal Enthalpies -1098.101901 Eh
Sum of electronic and thermal Free Energies -1098.162655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6882 2.8630 3.2127 4.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0066 -92.8166 -92.1348 -11.0255 -10.5904 -2.9165

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