GENERAL INFO

Title: 000231879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N3O2
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: -511.241314134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 -6.7381 1.3994 6.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0877 -58.8598 -63.4941 8.7725 -5.8346 -0.2814

JOB |

Energies

Energy Value Units
SCF Done: -511.241334348 Eh
Zero-point correction 0.171732 Eh
Thermal correction to Energy 0.183571 Eh
Thermal correction to Enthalpy 0.184516 Eh
Thermal correction to Gibbs Free Energy 0.132451 Eh
Sum of electronic and zero-point Energies -511.069603 Eh
Sum of electronic and thermal Energies -511.057763 Eh
Sum of electronic and thermal Enthalpies -511.056819 Eh
Sum of electronic and thermal Free Energies -511.108883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1874 -6.6946 -1.5848 6.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7208 -60.9845 -63.1236 10.7141 -2.3624 0.1029

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