GENERAL INFO

Title: 000256615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O4
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: -1023.43909924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0438 -2.1616 0.5748 10.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6385 -136.2872 -121.8286 2.1245 2.8926 -1.8644

JOB |

Energies

Energy Value Units
SCF Done: -1023.43908389 Eh
Zero-point correction 0.286128 Eh
Thermal correction to Energy 0.304269 Eh
Thermal correction to Enthalpy 0.305214 Eh
Thermal correction to Gibbs Free Energy 0.239038 Eh
Sum of electronic and zero-point Energies -1023.152956 Eh
Sum of electronic and thermal Energies -1023.134814 Eh
Sum of electronic and thermal Enthalpies -1023.133870 Eh
Sum of electronic and thermal Free Energies -1023.200046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0633 -2.1353 -0.2508 10.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2761 -136.4008 -121.3752 -2.4878 1.6295 0.0245

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