GENERAL INFO

Title: 000207528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6 O 4
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: -1135.23044531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3574 -3.5256 -1.2850 10.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2079 -144.9839 -142.4943 -7.1495 -9.2860 -13.5442

JOB |

Energies

Energy Value Units
SCF Done: -1135.23048529 Eh
Zero-point correction 0.338938 Eh
Thermal correction to Energy 0.361734 Eh
Thermal correction to Enthalpy 0.362678 Eh
Thermal correction to Gibbs Free Energy 0.284217 Eh
Sum of electronic and zero-point Energies -1134.891547 Eh
Sum of electronic and thermal Energies -1134.868751 Eh
Sum of electronic and thermal Enthalpies -1134.867807 Eh
Sum of electronic and thermal Free Energies -1134.946269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4894 -3.2748 -0.9345 10.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0624 -157.7559 -131.1895 10.3140 -2.0741 -5.1332

Report data Creative Commons License
This HTML file Creative Commons License