GENERAL INFO

Title: 000093209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -564.416261247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8376 2.9997 -0.0557 3.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8285 -53.6314 -62.9906 10.2610 -0.1891 -0.1897

JOB |

Energies

Energy Value Units
SCF Done: -564.416266672 Eh
Zero-point correction 0.152849 Eh
Thermal correction to Energy 0.165042 Eh
Thermal correction to Enthalpy 0.165986 Eh
Thermal correction to Gibbs Free Energy 0.113377 Eh
Sum of electronic and zero-point Energies -564.263418 Eh
Sum of electronic and thermal Energies -564.251225 Eh
Sum of electronic and thermal Enthalpies -564.250280 Eh
Sum of electronic and thermal Free Energies -564.302890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3756 2.9630 0.0024 3.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5896 -54.4406 -62.9946 -8.3264 0.0000 0.0059

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