GENERAL INFO

Title: 000219763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.028149971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9325 0.1959 0.0004 0.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5339 -73.2199 -70.0931 5.2629 0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -565.028138779 Eh
Zero-point correction 0.151108 Eh
Thermal correction to Energy 0.161556 Eh
Thermal correction to Enthalpy 0.162500 Eh
Thermal correction to Gibbs Free Energy 0.114802 Eh
Sum of electronic and zero-point Energies -564.877031 Eh
Sum of electronic and thermal Energies -564.866583 Eh
Sum of electronic and thermal Enthalpies -564.865639 Eh
Sum of electronic and thermal Free Energies -564.913337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9259 0.2252 -0.0004 0.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2903 -73.5368 -70.0929 -4.7018 0.0001 0.0007

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