GENERAL INFO

Title: 000118558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -719.095386950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6620 5.3260 -3.8437 8.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1888 -82.3498 -81.2185 -1.8556 9.7560 -4.8885

JOB |

Energies

Energy Value Units
SCF Done: -719.095398884 Eh
Zero-point correction 0.157323 Eh
Thermal correction to Energy 0.170420 Eh
Thermal correction to Enthalpy 0.171364 Eh
Thermal correction to Gibbs Free Energy 0.116828 Eh
Sum of electronic and zero-point Energies -718.938076 Eh
Sum of electronic and thermal Energies -718.924979 Eh
Sum of electronic and thermal Enthalpies -718.924035 Eh
Sum of electronic and thermal Free Energies -718.978571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5968 -5.6420 -3.4703 8.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0796 -81.1337 -82.7000 -2.7944 -9.5602 4.7863

Report data Creative Commons License
This HTML file Creative Commons License