GENERAL INFO

Title: 000231569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O2
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: -678.131797341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7255 0.0000 1.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4962 -71.0827 -80.3886 -0.0001 2.2630 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -678.131797651 Eh
Zero-point correction 0.159566 Eh
Thermal correction to Energy 0.170965 Eh
Thermal correction to Enthalpy 0.171909 Eh
Thermal correction to Gibbs Free Energy 0.121904 Eh
Sum of electronic and zero-point Energies -677.972231 Eh
Sum of electronic and thermal Energies -677.960833 Eh
Sum of electronic and thermal Enthalpies -677.959889 Eh
Sum of electronic and thermal Free Energies -678.009893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7255 0.0002 1.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4846 -70.8495 -80.4003 0.0000 -2.3266 -0.0003

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