GENERAL INFO

Title: 000265613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O2
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: -875.762057648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2285 0.5234 -0.3000 5.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8357 -118.4280 -112.9020 1.4116 1.2227 -0.9871

JOB |

Energies

Energy Value Units
SCF Done: -875.762046573 Eh
Zero-point correction 0.322615 Eh
Thermal correction to Energy 0.343047 Eh
Thermal correction to Enthalpy 0.343991 Eh
Thermal correction to Gibbs Free Energy 0.272247 Eh
Sum of electronic and zero-point Energies -875.439431 Eh
Sum of electronic and thermal Energies -875.418999 Eh
Sum of electronic and thermal Enthalpies -875.418055 Eh
Sum of electronic and thermal Free Energies -875.489800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2291 -0.5435 -0.2530 5.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9930 -118.4447 -112.8641 1.2922 -1.1676 0.9367

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