GENERAL INFO

Title: 000283363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O6
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: -1173.62851053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8732 -0.0311 -0.9205 5.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7871 -158.4916 -135.0865 1.5147 -10.4746 0.3782

JOB |

Energies

Energy Value Units
SCF Done: -1173.62847674 Eh
Zero-point correction 0.293486 Eh
Thermal correction to Energy 0.313928 Eh
Thermal correction to Enthalpy 0.314872 Eh
Thermal correction to Gibbs Free Energy 0.241448 Eh
Sum of electronic and zero-point Energies -1173.334991 Eh
Sum of electronic and thermal Energies -1173.314548 Eh
Sum of electronic and thermal Enthalpies -1173.313604 Eh
Sum of electronic and thermal Free Energies -1173.387029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8723 0.2881 -0.8843 5.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8538 -158.3143 -135.3670 0.2919 10.5820 -2.5856

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