GENERAL INFO

Title: 000255440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2
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: -508.855096447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9381 -0.6158 0.2742 7.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2114 -69.6477 -60.2047 7.4423 -0.2006 -0.8882

JOB |

Energies

Energy Value Units
SCF Done: -508.855085186 Eh
Zero-point correction 0.128930 Eh
Thermal correction to Energy 0.138248 Eh
Thermal correction to Enthalpy 0.139192 Eh
Thermal correction to Gibbs Free Energy 0.094483 Eh
Sum of electronic and zero-point Energies -508.726155 Eh
Sum of electronic and thermal Energies -508.716837 Eh
Sum of electronic and thermal Enthalpies -508.715893 Eh
Sum of electronic and thermal Free Energies -508.760602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9152 -0.9033 -0.0040 7.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0853 -69.1188 -60.1659 -8.1212 -0.0107 0.0046

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