GENERAL INFO

Title: 000080453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -508.864552972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5357 4.6013 -0.0004 5.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2404 -54.3231 -60.1272 5.9886 0.0004 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -508.864568069 Eh
Zero-point correction 0.128146 Eh
Thermal correction to Energy 0.137018 Eh
Thermal correction to Enthalpy 0.137962 Eh
Thermal correction to Gibbs Free Energy 0.094634 Eh
Sum of electronic and zero-point Energies -508.736422 Eh
Sum of electronic and thermal Energies -508.727550 Eh
Sum of electronic and thermal Enthalpies -508.726606 Eh
Sum of electronic and thermal Free Energies -508.769934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8639 4.3293 -0.0004 5.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6829 -55.6175 -60.1273 6.2065 0.0006 0.0012

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