GENERAL INFO

Title: 000041473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -565.149723487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1137 -3.7862 1.1781 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8940 -61.3742 -63.1768 -1.6622 9.1444 1.6347

JOB |

Energies

Energy Value Units
SCF Done: -565.149754851 Eh
Zero-point correction 0.165251 Eh
Thermal correction to Energy 0.175612 Eh
Thermal correction to Enthalpy 0.176556 Eh
Thermal correction to Gibbs Free Energy 0.128870 Eh
Sum of electronic and zero-point Energies -564.984503 Eh
Sum of electronic and thermal Energies -564.974143 Eh
Sum of electronic and thermal Enthalpies -564.973198 Eh
Sum of electronic and thermal Free Energies -565.020884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0722 3.7821 1.2300 4.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2888 -61.6985 -61.5891 -2.6488 -6.0610 -1.6115

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