GENERAL INFO

Title: 000296219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O2
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: -676.902393523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0364 -2.1089 -0.0056 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0693 -100.4704 -71.3286 -2.5320 -0.0156 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -676.902371197 Eh
Zero-point correction 0.135819 Eh
Thermal correction to Energy 0.146162 Eh
Thermal correction to Enthalpy 0.147106 Eh
Thermal correction to Gibbs Free Energy 0.098305 Eh
Sum of electronic and zero-point Energies -676.766552 Eh
Sum of electronic and thermal Energies -676.756210 Eh
Sum of electronic and thermal Enthalpies -676.755265 Eh
Sum of electronic and thermal Free Energies -676.804067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9409 2.1973 0.0003 2.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6687 -100.9516 -71.3282 1.1791 0.0114 0.0530

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