GENERAL INFO

Title: 000239361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154015
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: -600.994165965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.6261 -0.0009 5.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4097 -78.2881 -70.0321 -0.0005 0.0059 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -600.994165966 Eh
Zero-point correction 0.128393 Eh
Thermal correction to Energy 0.138632 Eh
Thermal correction to Enthalpy 0.139576 Eh
Thermal correction to Gibbs Free Energy 0.092044 Eh
Sum of electronic and zero-point Energies -600.865773 Eh
Sum of electronic and thermal Energies -600.855534 Eh
Sum of electronic and thermal Enthalpies -600.854590 Eh
Sum of electronic and thermal Free Energies -600.902122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.6261 0.0013 5.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4097 -78.0807 -70.0321 0.0000 -0.0096 0.0020

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