GENERAL INFO

Title: 000259127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160456
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: -639.032782005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7876 -8.0165 0.0153 8.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3384 -66.7567 -76.8726 -3.9313 0.0625 -0.0852

JOB |

Energies

Energy Value Units
SCF Done: -639.032777570 Eh
Zero-point correction 0.134054 Eh
Thermal correction to Energy 0.144764 Eh
Thermal correction to Enthalpy 0.145708 Eh
Thermal correction to Gibbs Free Energy 0.097309 Eh
Sum of electronic and zero-point Energies -638.898724 Eh
Sum of electronic and thermal Energies -638.888013 Eh
Sum of electronic and thermal Enthalpies -638.887069 Eh
Sum of electronic and thermal Free Energies -638.935469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9294 -7.9657 0.0232 8.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0117 -67.7798 -76.8724 -3.9441 0.0719 -0.0932

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