GENERAL INFO

Title: 000110541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1211.52337270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 0.0014 -0.0107 0.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8916 -142.4761 -149.3790 -10.1350 -0.0112 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1211.52337620 Eh
Zero-point correction 0.266192 Eh
Thermal correction to Energy 0.288776 Eh
Thermal correction to Enthalpy 0.289720 Eh
Thermal correction to Gibbs Free Energy 0.211526 Eh
Sum of electronic and zero-point Energies -1211.257184 Eh
Sum of electronic and thermal Energies -1211.234600 Eh
Sum of electronic and thermal Enthalpies -1211.233656 Eh
Sum of electronic and thermal Free Energies -1211.311850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 0.0016 0.0107 0.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7465 -142.6218 -149.3773 10.6555 -0.0149 -0.0071

Report data Creative Commons License
This HTML file Creative Commons License