GENERAL INFO

Title: 000116624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93497
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: -719.089621910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7957 2.8128 2.2920 5.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7803 -71.1338 -78.3803 0.0946 -5.6859 -9.1600

JOB |

Energies

Energy Value Units
SCF Done: -719.089665838 Eh
Zero-point correction 0.156633 Eh
Thermal correction to Energy 0.169952 Eh
Thermal correction to Enthalpy 0.170896 Eh
Thermal correction to Gibbs Free Energy 0.115834 Eh
Sum of electronic and zero-point Energies -718.933033 Eh
Sum of electronic and thermal Energies -718.919714 Eh
Sum of electronic and thermal Enthalpies -718.918770 Eh
Sum of electronic and thermal Free Energies -718.973831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 3.1371 2.5169 5.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5291 -70.3190 -79.4389 -1.2737 -5.0450 -9.4106

Report data Creative Commons License
This HTML file Creative Commons License