GENERAL INFO

Title: 000221486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4
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: -906.869439209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9234 -1.8817 0.0018 9.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5025 -119.8432 -104.0817 5.3277 0.0012 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -906.869424706 Eh
Zero-point correction 0.221084 Eh
Thermal correction to Energy 0.238407 Eh
Thermal correction to Enthalpy 0.239351 Eh
Thermal correction to Gibbs Free Energy 0.174200 Eh
Sum of electronic and zero-point Energies -906.648341 Eh
Sum of electronic and thermal Energies -906.631018 Eh
Sum of electronic and thermal Enthalpies -906.630074 Eh
Sum of electronic and thermal Free Energies -906.695225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9504 -1.7477 0.0018 9.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3604 -119.9295 -104.0815 5.2180 0.0024 0.0034

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