GENERAL INFO

Title: 000250637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O7
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: -1247.74406771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6110 -1.0934 0.0990 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6209 -130.9156 -142.2759 7.9478 20.4737 8.0638

JOB |

Energies

Energy Value Units
SCF Done: -1247.74403561 Eh
Zero-point correction 0.272739 Eh
Thermal correction to Energy 0.296056 Eh
Thermal correction to Enthalpy 0.297000 Eh
Thermal correction to Gibbs Free Energy 0.215574 Eh
Sum of electronic and zero-point Energies -1247.471297 Eh
Sum of electronic and thermal Energies -1247.447980 Eh
Sum of electronic and thermal Enthalpies -1247.447036 Eh
Sum of electronic and thermal Free Energies -1247.528462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6126 1.0679 -0.2325 3.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7970 -129.4905 -144.0636 -10.0565 -19.8571 6.5933

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