GENERAL INFO

Title: 000289568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4
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: -720.363748732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2305 -2.3955 0.6429 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2107 -90.8295 -81.4604 -2.3585 -0.6806 4.4801

JOB |

Energies

Energy Value Units
SCF Done: -720.363765635 Eh
Zero-point correction 0.179377 Eh
Thermal correction to Energy 0.193974 Eh
Thermal correction to Enthalpy 0.194918 Eh
Thermal correction to Gibbs Free Energy 0.134899 Eh
Sum of electronic and zero-point Energies -720.184389 Eh
Sum of electronic and thermal Energies -720.169792 Eh
Sum of electronic and thermal Enthalpies -720.168848 Eh
Sum of electronic and thermal Free Energies -720.228866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5604 -2.2854 0.0882 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2538 -92.5647 -79.9622 3.4521 -1.3979 1.6855

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