GENERAL INFO

Title: 000055289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 4
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: -679.794996031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2931 -3.3107 -1.8220 6.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2455 -74.2022 -72.9108 9.3446 5.8312 2.9708

JOB |

Energies

Energy Value Units
SCF Done: -679.794992659 Eh
Zero-point correction 0.128304 Eh
Thermal correction to Energy 0.139689 Eh
Thermal correction to Enthalpy 0.140633 Eh
Thermal correction to Gibbs Free Energy 0.090117 Eh
Sum of electronic and zero-point Energies -679.666688 Eh
Sum of electronic and thermal Energies -679.655304 Eh
Sum of electronic and thermal Enthalpies -679.654360 Eh
Sum of electronic and thermal Free Energies -679.704876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2683 3.3046 1.9030 6.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7926 -74.1411 -72.9605 -8.7938 -6.0817 2.7725

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