GENERAL INFO

Title: 000251492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N4O2
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: -566.354800005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3529 3.2679 2.1899 8.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9379 -59.4324 -69.6470 6.0427 1.4160 -4.0932

JOB |

Energies

Energy Value Units
SCF Done: -566.354770975 Eh
Zero-point correction 0.185025 Eh
Thermal correction to Energy 0.197999 Eh
Thermal correction to Enthalpy 0.198943 Eh
Thermal correction to Gibbs Free Energy 0.145874 Eh
Sum of electronic and zero-point Energies -566.169746 Eh
Sum of electronic and thermal Energies -566.156772 Eh
Sum of electronic and thermal Enthalpies -566.155828 Eh
Sum of electronic and thermal Free Energies -566.208896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7735 3.0081 -0.2613 8.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1031 -60.3668 -67.8030 6.8945 -1.7929 -3.4870

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