GENERAL INFO

Title: 000225209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O4
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: -828.613392466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6433 -1.1890 -0.0005 2.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2421 -99.6474 -90.1091 -6.3590 -0.0048 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -828.613392134 Eh
Zero-point correction 0.169945 Eh
Thermal correction to Energy 0.184341 Eh
Thermal correction to Enthalpy 0.185285 Eh
Thermal correction to Gibbs Free Energy 0.128292 Eh
Sum of electronic and zero-point Energies -828.443447 Eh
Sum of electronic and thermal Energies -828.429051 Eh
Sum of electronic and thermal Enthalpies -828.428107 Eh
Sum of electronic and thermal Free Energies -828.485100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6401 1.1935 -0.0001 2.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2363 -99.6645 -90.1091 6.3662 0.0017 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License