GENERAL INFO

Title: 000222955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O5
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: -794.170684706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4316 -4.3491 -0.0227 4.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9291 -96.1698 -84.4469 7.8375 0.3066 -0.1360

JOB |

Energies

Energy Value Units
SCF Done: -794.170694266 Eh
Zero-point correction 0.160202 Eh
Thermal correction to Energy 0.173545 Eh
Thermal correction to Enthalpy 0.174489 Eh
Thermal correction to Gibbs Free Energy 0.118237 Eh
Sum of electronic and zero-point Energies -794.010493 Eh
Sum of electronic and thermal Energies -793.997150 Eh
Sum of electronic and thermal Enthalpies -793.996205 Eh
Sum of electronic and thermal Free Energies -794.052458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6827 4.2584 -0.0006 4.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0277 -97.2710 -84.4423 -7.9991 -0.0061 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License