GENERAL INFO

Title: 000171154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 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: -789.098422028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8249 -2.2558 0.0099 5.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1015 -87.2486 -85.4403 18.4890 0.0081 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -789.098416772 Eh
Zero-point correction 0.138467 Eh
Thermal correction to Energy 0.151167 Eh
Thermal correction to Enthalpy 0.152111 Eh
Thermal correction to Gibbs Free Energy 0.097649 Eh
Sum of electronic and zero-point Energies -788.959950 Eh
Sum of electronic and thermal Energies -788.947250 Eh
Sum of electronic and thermal Enthalpies -788.946306 Eh
Sum of electronic and thermal Free Energies -789.000767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7609 2.3878 0.0090 5.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5383 -86.0207 -85.4402 18.1719 -0.0055 -0.0093

Report data Creative Commons License
This HTML file Creative Commons License