GENERAL INFO

Title: 000101509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 6 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: -670.947163265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4341 -5.1863 -0.1465 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0270 -61.9233 -73.5017 1.8446 1.2507 0.4791

JOB |

Energies

Energy Value Units
SCF Done: -670.947170647 Eh
Zero-point correction 0.106876 Eh
Thermal correction to Energy 0.116793 Eh
Thermal correction to Enthalpy 0.117738 Eh
Thermal correction to Gibbs Free Energy 0.070660 Eh
Sum of electronic and zero-point Energies -670.840295 Eh
Sum of electronic and thermal Energies -670.830377 Eh
Sum of electronic and thermal Enthalpies -670.829433 Eh
Sum of electronic and thermal Free Energies -670.876511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5867 -5.1733 0.0024 5.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2341 -62.6034 -73.4612 1.1353 -0.0071 -0.0068

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