GENERAL INFO

Title: 000232189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139386
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: -875.759750088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3512 -2.8683 -1.7062 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9951 -111.5487 -100.8339 2.8722 3.1576 0.2030

JOB |

Energies

Energy Value Units
SCF Done: -875.759687164 Eh
Zero-point correction 0.325440 Eh
Thermal correction to Energy 0.344724 Eh
Thermal correction to Enthalpy 0.345668 Eh
Thermal correction to Gibbs Free Energy 0.276073 Eh
Sum of electronic and zero-point Energies -875.434247 Eh
Sum of electronic and thermal Energies -875.414963 Eh
Sum of electronic and thermal Enthalpies -875.414019 Eh
Sum of electronic and thermal Free Energies -875.483614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 0.5697 3.3953 3.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6301 -105.2713 -106.8603 0.4551 -2.8929 -4.7606

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