GENERAL INFO

Title: 000069780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 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: -1391.82436134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -2.3270 0.0035 2.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2392 -175.2249 -143.9625 0.0050 -5.7835 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1391.82437900 Eh
Zero-point correction 0.169799 Eh
Thermal correction to Energy 0.190504 Eh
Thermal correction to Enthalpy 0.191448 Eh
Thermal correction to Gibbs Free Energy 0.118842 Eh
Sum of electronic and zero-point Energies -1391.654580 Eh
Sum of electronic and thermal Energies -1391.633875 Eh
Sum of electronic and thermal Enthalpies -1391.632931 Eh
Sum of electronic and thermal Free Energies -1391.705537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -2.3270 0.0037 2.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5636 -175.0312 -143.6379 0.0026 -4.4636 -0.0091

Report data Creative Commons License
This HTML file Creative Commons License