GENERAL INFO

Title: 000281521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175800
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: -600.823421661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3063 0.4985 0.0083 9.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0529 -80.8643 -66.6708 -3.8702 0.0114 -0.0244

JOB |

Energies

Energy Value Units
SCF Done: -600.823453129 Eh
Zero-point correction 0.123739 Eh
Thermal correction to Energy 0.135231 Eh
Thermal correction to Enthalpy 0.136175 Eh
Thermal correction to Gibbs Free Energy 0.085796 Eh
Sum of electronic and zero-point Energies -600.699714 Eh
Sum of electronic and thermal Energies -600.688222 Eh
Sum of electronic and thermal Enthalpies -600.687278 Eh
Sum of electronic and thermal Free Energies -600.737657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3064 0.4868 0.0074 9.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3497 -81.6150 -66.6709 -3.2631 -0.0144 0.0179

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