GENERAL INFO

Title: 000261887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168843
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: -641.795648168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0219 4.5318 -0.0005 7.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2291 -67.4698 -68.1757 4.5389 0.0020 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -641.795647212 Eh
Zero-point correction 0.124121 Eh
Thermal correction to Energy 0.135282 Eh
Thermal correction to Enthalpy 0.136226 Eh
Thermal correction to Gibbs Free Energy 0.085600 Eh
Sum of electronic and zero-point Energies -641.671527 Eh
Sum of electronic and thermal Energies -641.660365 Eh
Sum of electronic and thermal Enthalpies -641.659421 Eh
Sum of electronic and thermal Free Energies -641.710047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0341 -4.5156 0.0005 7.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1827 -67.5880 -68.1757 -4.1366 -0.0029 -0.0007

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