GENERAL INFO

Title: 000293817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O6S
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: -1513.97829775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5432 -1.7373 -4.5000 5.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7016 -132.7662 -142.6335 17.5247 -18.8341 4.6857

JOB |

Energies

Energy Value Units
SCF Done: -1513.97831356 Eh
Zero-point correction 0.232012 Eh
Thermal correction to Energy 0.253773 Eh
Thermal correction to Enthalpy 0.254717 Eh
Thermal correction to Gibbs Free Energy 0.177407 Eh
Sum of electronic and zero-point Energies -1513.746302 Eh
Sum of electronic and thermal Energies -1513.724541 Eh
Sum of electronic and thermal Enthalpies -1513.723597 Eh
Sum of electronic and thermal Free Energies -1513.800907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5105 3.8946 2.8750 5.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4866 -131.6696 -143.9625 -7.3364 24.4291 -2.0649

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