GENERAL INFO

Title: 000272452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O6
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: -1135.71325595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5208 -0.4024 3.8612 11.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7714 -146.5484 -121.9164 -3.2020 1.6789 14.7570

JOB |

Energies

Energy Value Units
SCF Done: -1135.71320401 Eh
Zero-point correction 0.288217 Eh
Thermal correction to Energy 0.310130 Eh
Thermal correction to Enthalpy 0.311074 Eh
Thermal correction to Gibbs Free Energy 0.233621 Eh
Sum of electronic and zero-point Energies -1135.424987 Eh
Sum of electronic and thermal Energies -1135.403074 Eh
Sum of electronic and thermal Enthalpies -1135.402130 Eh
Sum of electronic and thermal Free Energies -1135.479583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5212 2.0295 3.3095 11.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6905 -146.7172 -119.4672 -4.9736 3.3603 11.6497

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