GENERAL INFO

Title: 000224793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O4
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: -927.866166847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4084 -8.6282 1.3250 9.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9881 -93.0860 -120.2350 -1.7717 -2.2796 10.5229

JOB |

Energies

Energy Value Units
SCF Done: -927.866181432 Eh
Zero-point correction 0.216060 Eh
Thermal correction to Energy 0.234349 Eh
Thermal correction to Enthalpy 0.235293 Eh
Thermal correction to Gibbs Free Energy 0.167403 Eh
Sum of electronic and zero-point Energies -927.650121 Eh
Sum of electronic and thermal Energies -927.631832 Eh
Sum of electronic and thermal Enthalpies -927.630888 Eh
Sum of electronic and thermal Free Energies -927.698778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0915 8.6837 -1.4906 9.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2178 -92.8200 -120.2188 2.3514 1.6251 8.8956

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