GENERAL INFO

Title: 000260472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O6
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: -1245.25063775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0506 0.3851 3.0479 5.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7223 -145.1990 -137.1303 -24.1486 8.9694 1.7934

JOB |

Energies

Energy Value Units
SCF Done: -1245.25064456 Eh
Zero-point correction 0.302097 Eh
Thermal correction to Energy 0.323931 Eh
Thermal correction to Enthalpy 0.324876 Eh
Thermal correction to Gibbs Free Energy 0.249898 Eh
Sum of electronic and zero-point Energies -1244.948547 Eh
Sum of electronic and thermal Energies -1244.926713 Eh
Sum of electronic and thermal Enthalpies -1244.925769 Eh
Sum of electronic and thermal Free Energies -1245.000746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9131 0.8140 -3.1421 5.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1768 -142.4258 -138.4101 24.1288 10.3912 -2.2850

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