GENERAL INFO

Title: 000222546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N4O3
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: -641.592024235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8607 1.5235 -0.1871 2.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3963 -67.8503 -70.1137 -1.8618 8.9297 0.8713

JOB |

Energies

Energy Value Units
SCF Done: -641.591995172 Eh
Zero-point correction 0.191382 Eh
Thermal correction to Energy 0.205678 Eh
Thermal correction to Enthalpy 0.206622 Eh
Thermal correction to Gibbs Free Energy 0.148148 Eh
Sum of electronic and zero-point Energies -641.400613 Eh
Sum of electronic and thermal Energies -641.386317 Eh
Sum of electronic and thermal Enthalpies -641.385373 Eh
Sum of electronic and thermal Free Energies -641.443847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8826 -1.2505 -0.8428 2.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4380 -67.3580 -69.8416 2.4629 -9.4283 -0.3529

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