GENERAL INFO

Title: 000072755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 N 5 O 8
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: -1333.96718205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5998 -0.0005 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1120 -178.7281 -135.8613 -0.0003 0.0056 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1333.96718204 Eh
Zero-point correction 0.179043 Eh
Thermal correction to Energy 0.198578 Eh
Thermal correction to Enthalpy 0.199523 Eh
Thermal correction to Gibbs Free Energy 0.129602 Eh
Sum of electronic and zero-point Energies -1333.788139 Eh
Sum of electronic and thermal Energies -1333.768604 Eh
Sum of electronic and thermal Enthalpies -1333.767659 Eh
Sum of electronic and thermal Free Energies -1333.837580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5998 0.0005 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1120 -178.7100 -135.8613 0.0001 -0.0056 0.0030

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