GENERAL INFO

Title: 000241448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N4O2
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: -565.240163557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5128 -0.5848 -1.3245 3.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6190 -68.7819 -62.2457 -5.7608 0.3576 1.6312

JOB |

Energies

Energy Value Units
SCF Done: -565.240149268 Eh
Zero-point correction 0.165231 Eh
Thermal correction to Energy 0.177912 Eh
Thermal correction to Enthalpy 0.178856 Eh
Thermal correction to Gibbs Free Energy 0.125520 Eh
Sum of electronic and zero-point Energies -565.074918 Eh
Sum of electronic and thermal Energies -565.062237 Eh
Sum of electronic and thermal Enthalpies -565.061293 Eh
Sum of electronic and thermal Free Energies -565.114630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6864 0.8403 0.3739 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1402 -65.4906 -61.9649 6.1027 -0.2909 -1.8324

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