GENERAL INFO

Title: 000290383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182646
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: -1024.69600663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6834 -2.1505 -2.8087 6.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7146 -104.2116 -130.3856 0.7587 22.2691 7.3044

JOB |

Energies

Energy Value Units
SCF Done: -1024.69597585 Eh
Zero-point correction 0.305666 Eh
Thermal correction to Energy 0.328045 Eh
Thermal correction to Enthalpy 0.328989 Eh
Thermal correction to Gibbs Free Energy 0.249747 Eh
Sum of electronic and zero-point Energies -1024.390310 Eh
Sum of electronic and thermal Energies -1024.367931 Eh
Sum of electronic and thermal Enthalpies -1024.366987 Eh
Sum of electronic and thermal Free Energies -1024.446229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5249 -1.2156 3.5791 6.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7101 -106.1805 -123.4882 0.1647 22.9947 -6.7177

Report data Creative Commons License
This HTML file Creative Commons License