GENERAL INFO

Title: 000086084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -603.865666318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9827 1.6954 -1.0620 8.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1219 -75.8308 -59.5513 5.4404 -8.2257 -0.8748

JOB |

Energies

Energy Value Units
SCF Done: -603.865660159 Eh
Zero-point correction 0.120024 Eh
Thermal correction to Energy 0.130065 Eh
Thermal correction to Enthalpy 0.131010 Eh
Thermal correction to Gibbs Free Energy 0.083502 Eh
Sum of electronic and zero-point Energies -603.745637 Eh
Sum of electronic and thermal Energies -603.735595 Eh
Sum of electronic and thermal Enthalpies -603.734651 Eh
Sum of electronic and thermal Free Energies -603.782159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0554 1.6330 -0.4089 8.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5106 -75.7512 -60.8332 5.9796 -7.7170 -1.2380

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