GENERAL INFO

Title: 000234517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O2
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: -929.729790677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8938 -5.5817 0.2121 6.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1645 -117.7062 -118.9705 -13.2822 4.4917 0.2689

JOB |

Energies

Energy Value Units
SCF Done: -929.729695990 Eh
Zero-point correction 0.319275 Eh
Thermal correction to Energy 0.337828 Eh
Thermal correction to Enthalpy 0.338772 Eh
Thermal correction to Gibbs Free Energy 0.271988 Eh
Sum of electronic and zero-point Energies -929.410421 Eh
Sum of electronic and thermal Energies -929.391868 Eh
Sum of electronic and thermal Enthalpies -929.390924 Eh
Sum of electronic and thermal Free Energies -929.457708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1406 -5.2590 -1.2518 6.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9246 -116.1135 -119.5427 12.7581 5.9941 -0.1983

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