GENERAL INFO

Title: 000095146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 O 9
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: -1354.94363629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 -2.4758 -0.0027 2.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6031 -153.2906 -150.6268 -0.0819 0.7567 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -1354.94365501 Eh
Zero-point correction 0.185198 Eh
Thermal correction to Energy 0.206404 Eh
Thermal correction to Enthalpy 0.207348 Eh
Thermal correction to Gibbs Free Energy 0.131656 Eh
Sum of electronic and zero-point Energies -1354.758457 Eh
Sum of electronic and thermal Energies -1354.737251 Eh
Sum of electronic and thermal Enthalpies -1354.736307 Eh
Sum of electronic and thermal Free Energies -1354.811999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0107 -0.0034 -2.4757 2.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6085 -150.6209 -153.2593 0.5813 -0.0033 -0.0212

Report data Creative Commons License
This HTML file Creative Commons License