GENERAL INFO

Title: 000295885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186687
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: -678.279816541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7828 -2.3087 0.3076 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5378 -71.3642 -82.3604 24.7722 -4.7329 -2.3203

JOB |

Energies

Energy Value Units
SCF Done: -678.279805531 Eh
Zero-point correction 0.160230 Eh
Thermal correction to Energy 0.173425 Eh
Thermal correction to Enthalpy 0.174369 Eh
Thermal correction to Gibbs Free Energy 0.119547 Eh
Sum of electronic and zero-point Energies -678.119575 Eh
Sum of electronic and thermal Energies -678.106381 Eh
Sum of electronic and thermal Enthalpies -678.105436 Eh
Sum of electronic and thermal Free Energies -678.160258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6486 -2.4808 0.0103 3.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1160 -74.7601 -82.8554 26.7963 0.0117 0.0175

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