GENERAL INFO

Title: 000225226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134793
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: -1024.87828104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9707 1.3393 2.1075 3.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0357 -121.7658 -128.4137 -10.8203 2.4907 7.6875

JOB |

Energies

Energy Value Units
SCF Done: -1024.87833876 Eh
Zero-point correction 0.309758 Eh
Thermal correction to Energy 0.331233 Eh
Thermal correction to Enthalpy 0.332177 Eh
Thermal correction to Gibbs Free Energy 0.254729 Eh
Sum of electronic and zero-point Energies -1024.568581 Eh
Sum of electronic and thermal Energies -1024.547105 Eh
Sum of electronic and thermal Enthalpies -1024.546161 Eh
Sum of electronic and thermal Free Energies -1024.623610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8991 2.4428 0.8307 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2731 -117.1415 -131.2718 -5.9444 8.6340 -3.6064

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