GENERAL INFO

Title: 000255397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156566
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: -508.788636568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9741 -0.6220 0.0003 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9986 -61.3324 -57.4735 0.7640 0.0007 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -508.788631855 Eh
Zero-point correction 0.126871 Eh
Thermal correction to Energy 0.136366 Eh
Thermal correction to Enthalpy 0.137310 Eh
Thermal correction to Gibbs Free Energy 0.090589 Eh
Sum of electronic and zero-point Energies -508.661761 Eh
Sum of electronic and thermal Energies -508.652266 Eh
Sum of electronic and thermal Enthalpies -508.651322 Eh
Sum of electronic and thermal Free Energies -508.698043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9653 0.6492 0.0003 2.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4847 -61.3179 -57.4735 0.6404 -0.0006 -0.0015

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