GENERAL INFO

Title: 000253771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158059
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: -641.920425064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 2.2586 0.0202 2.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4914 -66.4535 -67.8561 0.2060 0.2705 0.1103

JOB |

Energies

Energy Value Units
SCF Done: -641.920421930 Eh
Zero-point correction 0.125411 Eh
Thermal correction to Energy 0.136297 Eh
Thermal correction to Enthalpy 0.137241 Eh
Thermal correction to Gibbs Free Energy 0.087685 Eh
Sum of electronic and zero-point Energies -641.795011 Eh
Sum of electronic and thermal Energies -641.784125 Eh
Sum of electronic and thermal Enthalpies -641.783181 Eh
Sum of electronic and thermal Free Energies -641.832737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2092 -2.2634 0.0008 2.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5082 -66.2607 -67.8495 0.0160 0.0358 -0.0128

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