GENERAL INFO

Title: 000192944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 6
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: -521.935799302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4999 8.1653 -0.0007 8.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8153 -62.1193 -64.3832 -8.3025 0.0013 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -521.935838667 Eh
Zero-point correction 0.123273 Eh
Thermal correction to Energy 0.132211 Eh
Thermal correction to Enthalpy 0.133155 Eh
Thermal correction to Gibbs Free Energy 0.089449 Eh
Sum of electronic and zero-point Energies -521.812566 Eh
Sum of electronic and thermal Energies -521.803628 Eh
Sum of electronic and thermal Enthalpies -521.802684 Eh
Sum of electronic and thermal Free Energies -521.846389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2489 7.9915 0.0007 8.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5153 -65.4686 -64.3839 7.6267 0.0015 0.0025

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