GENERAL INFO

Title: 000291796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O4
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: -751.125211160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 8.7749 0.0023 8.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7444 -71.6849 -81.1761 -0.0019 0.0027 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -751.125211159 Eh
Zero-point correction 0.135444 Eh
Thermal correction to Energy 0.147252 Eh
Thermal correction to Enthalpy 0.148196 Eh
Thermal correction to Gibbs Free Energy 0.097259 Eh
Sum of electronic and zero-point Energies -750.989767 Eh
Sum of electronic and thermal Energies -750.977959 Eh
Sum of electronic and thermal Enthalpies -750.977015 Eh
Sum of electronic and thermal Free Energies -751.027952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 8.7749 0.0003 8.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7445 -71.7946 -81.1761 0.0006 -0.0023 0.0006

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