GENERAL INFO

Title: 000114859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 6 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: -1542.76559684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8862 -0.2504 -1.0782 2.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7200 -183.3559 -180.7917 2.2549 0.1334 2.7892

JOB |

Energies

Energy Value Units
SCF Done: -1542.76559821 Eh
Zero-point correction 0.249510 Eh
Thermal correction to Energy 0.275586 Eh
Thermal correction to Enthalpy 0.276530 Eh
Thermal correction to Gibbs Free Energy 0.189660 Eh
Sum of electronic and zero-point Energies -1542.516088 Eh
Sum of electronic and thermal Energies -1542.490012 Eh
Sum of electronic and thermal Enthalpies -1542.489068 Eh
Sum of electronic and thermal Free Energies -1542.575938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9256 0.1921 -1.0187 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2693 -183.5004 -180.6696 4.2156 -1.7277 -2.7621

Report data Creative Commons License
This HTML file Creative Commons License