GENERAL INFO

Title: 000141414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73374
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: -1333.92374429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -6.6938 0.0005 6.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3010 -148.7042 -145.6753 0.0002 0.0124 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1333.92374429 Eh
Zero-point correction 0.177280 Eh
Thermal correction to Energy 0.196807 Eh
Thermal correction to Enthalpy 0.197751 Eh
Thermal correction to Gibbs Free Energy 0.125356 Eh
Sum of electronic and zero-point Energies -1333.746464 Eh
Sum of electronic and thermal Energies -1333.726937 Eh
Sum of electronic and thermal Enthalpies -1333.725993 Eh
Sum of electronic and thermal Free Energies -1333.798388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -6.6938 -0.0005 6.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3010 -148.2326 -145.6753 -0.0007 0.0124 0.0009

Report data Creative Commons License
This HTML file Creative Commons License