GENERAL INFO

Title: 000219738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O3
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: -637.964629988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9814 1.6194 -1.1762 5.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5208 -72.2056 -72.5239 -22.2547 -8.2174 -5.2665

JOB |

Energies

Energy Value Units
SCF Done: -637.964590554 Eh
Zero-point correction 0.125026 Eh
Thermal correction to Energy 0.135217 Eh
Thermal correction to Enthalpy 0.136161 Eh
Thermal correction to Gibbs Free Energy 0.087965 Eh
Sum of electronic and zero-point Energies -637.839565 Eh
Sum of electronic and thermal Energies -637.829373 Eh
Sum of electronic and thermal Enthalpies -637.828429 Eh
Sum of electronic and thermal Free Energies -637.876626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9721 -1.7243 -1.0597 5.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1990 -70.6510 -69.1466 -23.4767 0.6442 0.6061

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