GENERAL INFO

Title: 000237783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144223
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: -641.697635231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7481 5.0539 -1.2629 5.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4654 -65.5056 -69.1186 -1.1357 3.6496 -1.2702

JOB |

Energies

Energy Value Units
SCF Done: -641.697622931 Eh
Zero-point correction 0.122233 Eh
Thermal correction to Energy 0.133141 Eh
Thermal correction to Enthalpy 0.134085 Eh
Thermal correction to Gibbs Free Energy 0.084728 Eh
Sum of electronic and zero-point Energies -641.575390 Eh
Sum of electronic and thermal Energies -641.564482 Eh
Sum of electronic and thermal Enthalpies -641.563538 Eh
Sum of electronic and thermal Free Energies -641.612894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 -4.9944 1.0642 5.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7681 -65.6856 -69.7151 2.6587 -4.2462 -0.4273

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