GENERAL INFO

Title: 000264263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O5
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: -1098.63773870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8732 -0.1739 0.6424 8.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3309 -144.0527 -126.2615 3.4287 -0.9970 1.0939

JOB |

Energies

Energy Value Units
SCF Done: -1098.63774364 Eh
Zero-point correction 0.290281 Eh
Thermal correction to Energy 0.310672 Eh
Thermal correction to Enthalpy 0.311617 Eh
Thermal correction to Gibbs Free Energy 0.239885 Eh
Sum of electronic and zero-point Energies -1098.347463 Eh
Sum of electronic and thermal Energies -1098.327071 Eh
Sum of electronic and thermal Enthalpies -1098.326127 Eh
Sum of electronic and thermal Free Energies -1098.397859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8924 0.2350 -0.2163 8.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1742 -144.0739 -126.3514 -3.6063 0.9860 -0.7777

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