GENERAL INFO

Title: 000000500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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: -511.212547409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4036 0.1233 1.8806 4.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1552 -53.6760 -65.7072 3.4676 -1.8312 5.5568

JOB |

Energies

Energy Value Units
SCF Done: -511.212525060 Eh
Zero-point correction 0.171138 Eh
Thermal correction to Energy 0.182828 Eh
Thermal correction to Enthalpy 0.183772 Eh
Thermal correction to Gibbs Free Energy 0.131824 Eh
Sum of electronic and zero-point Energies -511.041387 Eh
Sum of electronic and thermal Energies -511.029697 Eh
Sum of electronic and thermal Enthalpies -511.028753 Eh
Sum of electronic and thermal Free Energies -511.080701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4439 -0.3175 -1.7581 4.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5224 -52.1830 -67.3409 -2.7621 2.8395 2.8773

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