GENERAL INFO

Title: 000001616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 2
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: -678.303013895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4489 1.0243 -0.0017 2.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7053 -89.4393 -85.8113 4.9022 -0.0036 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -678.303020014 Eh
Zero-point correction 0.163269 Eh
Thermal correction to Energy 0.175353 Eh
Thermal correction to Enthalpy 0.176297 Eh
Thermal correction to Gibbs Free Energy 0.125806 Eh
Sum of electronic and zero-point Energies -678.139751 Eh
Sum of electronic and thermal Energies -678.127667 Eh
Sum of electronic and thermal Enthalpies -678.126723 Eh
Sum of electronic and thermal Free Energies -678.177214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4023 1.1295 0.0017 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2426 -88.9918 -85.8119 -6.7037 -0.0035 0.0043

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