GENERAL INFO

Title: 000272198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4O2
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: -638.882394561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2182 -8.2307 0.0002 9.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0248 -78.4930 -74.0925 2.2653 -0.0060 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -638.882379105 Eh
Zero-point correction 0.130666 Eh
Thermal correction to Energy 0.141237 Eh
Thermal correction to Enthalpy 0.142181 Eh
Thermal correction to Gibbs Free Energy 0.093433 Eh
Sum of electronic and zero-point Energies -638.751713 Eh
Sum of electronic and thermal Energies -638.741142 Eh
Sum of electronic and thermal Enthalpies -638.740198 Eh
Sum of electronic and thermal Free Energies -638.788946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4827 8.0569 0.0002 9.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8673 -78.8940 -74.0926 2.1031 0.0057 -0.0016

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