GENERAL INFO

Title: 000284702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O5
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: -1059.49543086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0275 -0.6815 -1.7313 9.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6587 -116.4537 -121.6682 -6.6652 8.6226 -1.4024

JOB |

Energies

Energy Value Units
SCF Done: -1059.49538132 Eh
Zero-point correction 0.264722 Eh
Thermal correction to Energy 0.283759 Eh
Thermal correction to Enthalpy 0.284703 Eh
Thermal correction to Gibbs Free Energy 0.216252 Eh
Sum of electronic and zero-point Energies -1059.230659 Eh
Sum of electronic and thermal Energies -1059.211622 Eh
Sum of electronic and thermal Enthalpies -1059.210678 Eh
Sum of electronic and thermal Free Energies -1059.279130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0698 0.9218 1.3629 9.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3857 -117.0837 -120.8282 4.2343 -10.1332 -2.4073

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