GENERAL INFO

Title: 000237120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O4
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: -641.902322776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0606 -1.2108 -0.2420 4.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4131 -65.3305 -68.0749 5.3216 0.5978 0.4192

JOB |

Energies

Energy Value Units
SCF Done: -641.902323215 Eh
Zero-point correction 0.124709 Eh
Thermal correction to Energy 0.135477 Eh
Thermal correction to Enthalpy 0.136421 Eh
Thermal correction to Gibbs Free Energy 0.086580 Eh
Sum of electronic and zero-point Energies -641.777614 Eh
Sum of electronic and thermal Energies -641.766846 Eh
Sum of electronic and thermal Enthalpies -641.765902 Eh
Sum of electronic and thermal Free Energies -641.815743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2426 0.1121 0.0158 4.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3736 -67.9547 -68.1310 4.1898 -0.0048 0.0148

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