GENERAL INFO

Title: 000259132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O4
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: -1024.83802612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7413 -1.3168 -0.3380 3.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1954 -124.1364 -115.6020 1.5994 -0.7258 3.0331

JOB |

Energies

Energy Value Units
SCF Done: -1024.83800597 Eh
Zero-point correction 0.311158 Eh
Thermal correction to Energy 0.331815 Eh
Thermal correction to Enthalpy 0.332759 Eh
Thermal correction to Gibbs Free Energy 0.258087 Eh
Sum of electronic and zero-point Energies -1024.526848 Eh
Sum of electronic and thermal Energies -1024.506191 Eh
Sum of electronic and thermal Enthalpies -1024.505247 Eh
Sum of electronic and thermal Free Energies -1024.579919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8262 0.5541 -1.0316 3.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4676 -124.2541 -114.9541 1.4501 -0.7051 1.4164

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