GENERAL INFO

Title: 000230713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4O
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: -529.341927108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3834 2.8325 -0.5810 3.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1817 -67.1635 -66.6647 -0.8333 6.1407 -2.6693

JOB |

Energies

Energy Value Units
SCF Done: -529.341913079 Eh
Zero-point correction 0.189749 Eh
Thermal correction to Energy 0.201984 Eh
Thermal correction to Enthalpy 0.202928 Eh
Thermal correction to Gibbs Free Energy 0.150639 Eh
Sum of electronic and zero-point Energies -529.152164 Eh
Sum of electronic and thermal Energies -529.139929 Eh
Sum of electronic and thermal Enthalpies -529.138985 Eh
Sum of electronic and thermal Free Energies -529.191274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3751 1.6565 -2.3751 3.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4467 -65.0750 -69.9256 5.9103 1.3348 -1.4454

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