GENERAL INFO

Title: 000054982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 6 O 1
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: -712.409067971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7885 -0.8058 -0.1701 7.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9730 -86.4163 -93.5348 -8.3006 -0.6634 0.6738

JOB |

Energies

Energy Value Units
SCF Done: -712.409050011 Eh
Zero-point correction 0.161589 Eh
Thermal correction to Energy 0.174755 Eh
Thermal correction to Enthalpy 0.175699 Eh
Thermal correction to Gibbs Free Energy 0.120541 Eh
Sum of electronic and zero-point Energies -712.247461 Eh
Sum of electronic and thermal Energies -712.234295 Eh
Sum of electronic and thermal Enthalpies -712.233351 Eh
Sum of electronic and thermal Free Energies -712.288509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7910 0.7994 -0.0361 7.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1349 -86.4460 -93.5970 8.0498 0.2367 0.0199

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