GENERAL INFO

Title: 000128442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 4 O 4
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: -1056.88925400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6397 4.4871 1.1198 5.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9653 -128.5919 -119.0572 -5.4847 1.9364 -1.7585

JOB |

Energies

Energy Value Units
SCF Done: -1056.88924144 Eh
Zero-point correction 0.203143 Eh
Thermal correction to Energy 0.220737 Eh
Thermal correction to Enthalpy 0.221681 Eh
Thermal correction to Gibbs Free Energy 0.156081 Eh
Sum of electronic and zero-point Energies -1056.686098 Eh
Sum of electronic and thermal Energies -1056.668505 Eh
Sum of electronic and thermal Enthalpies -1056.667560 Eh
Sum of electronic and thermal Free Energies -1056.733160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5682 4.5197 1.2142 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2967 -127.6673 -119.1461 -6.1733 2.0525 -1.6623

Report data Creative Commons License
This HTML file Creative Commons License