GENERAL INFO

Title: 000222924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O2
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: -600.943908404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1816 3.0226 0.0015 4.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1125 -73.7418 -69.2706 25.3701 0.0030 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -600.943914898 Eh
Zero-point correction 0.127356 Eh
Thermal correction to Energy 0.136976 Eh
Thermal correction to Enthalpy 0.137920 Eh
Thermal correction to Gibbs Free Energy 0.092339 Eh
Sum of electronic and zero-point Energies -600.816559 Eh
Sum of electronic and thermal Energies -600.806939 Eh
Sum of electronic and thermal Enthalpies -600.805995 Eh
Sum of electronic and thermal Free Energies -600.851576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0635 3.1421 0.0002 4.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3315 -75.9673 -69.2708 25.1095 -0.0002 0.0012

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