GENERAL INFO

Title: 000222896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O2
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: -836.416641175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1368 -1.9027 -0.0204 2.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2628 -87.7055 -112.7872 -20.6047 -0.0012 -1.2009

JOB |

Energies

Energy Value Units
SCF Done: -836.416624494 Eh
Zero-point correction 0.292846 Eh
Thermal correction to Energy 0.312433 Eh
Thermal correction to Enthalpy 0.313377 Eh
Thermal correction to Gibbs Free Energy 0.243876 Eh
Sum of electronic and zero-point Energies -836.123778 Eh
Sum of electronic and thermal Energies -836.104192 Eh
Sum of electronic and thermal Enthalpies -836.103247 Eh
Sum of electronic and thermal Free Energies -836.172749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2365 1.7795 -0.1264 2.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7155 -90.4554 -112.7992 -19.2081 1.4469 0.4571

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