GENERAL INFO

Title: 000272194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N4O2
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: -599.635976543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4395 -5.1357 -0.0007 6.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1102 -62.0174 -68.0193 -4.5996 -0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -599.635967599 Eh
Zero-point correction 0.104217 Eh
Thermal correction to Energy 0.112903 Eh
Thermal correction to Enthalpy 0.113847 Eh
Thermal correction to Gibbs Free Energy 0.069015 Eh
Sum of electronic and zero-point Energies -599.531751 Eh
Sum of electronic and thermal Energies -599.523065 Eh
Sum of electronic and thermal Enthalpies -599.522121 Eh
Sum of electronic and thermal Free Energies -599.566953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5705 5.0454 0.0007 6.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8755 -61.7977 -68.0194 3.8305 0.0017 -0.0001

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