GENERAL INFO

Title: 000147596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 4 O 2
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: -566.385382892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4801 -0.5504 0.5650 4.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1963 -66.0037 -65.3307 1.3506 -5.9550 -1.7650

JOB |

Energies

Energy Value Units
SCF Done: -566.385385323 Eh
Zero-point correction 0.185638 Eh
Thermal correction to Energy 0.198298 Eh
Thermal correction to Enthalpy 0.199243 Eh
Thermal correction to Gibbs Free Energy 0.146034 Eh
Sum of electronic and zero-point Energies -566.199747 Eh
Sum of electronic and thermal Energies -566.187087 Eh
Sum of electronic and thermal Enthalpies -566.186143 Eh
Sum of electronic and thermal Free Energies -566.239351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2584 0.7776 1.3982 4.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1579 -66.2868 -64.1091 -2.0417 -0.5749 1.6900

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