GENERAL INFO

Title: 000223541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O3
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: -911.651047491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7081 -0.5963 0.1989 5.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9010 -115.5429 -111.5021 -3.3062 0.3160 -0.4873

JOB |

Energies

Energy Value Units
SCF Done: -911.651066206 Eh
Zero-point correction 0.298249 Eh
Thermal correction to Energy 0.318645 Eh
Thermal correction to Enthalpy 0.319589 Eh
Thermal correction to Gibbs Free Energy 0.248449 Eh
Sum of electronic and zero-point Energies -911.352817 Eh
Sum of electronic and thermal Energies -911.332421 Eh
Sum of electronic and thermal Enthalpies -911.331477 Eh
Sum of electronic and thermal Free Energies -911.402618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6960 -0.6593 -0.3144 5.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8952 -115.4500 -111.5341 3.2221 0.1556 0.7127

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