GENERAL INFO

Title: 000277122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4O3
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: -943.557612744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3136 3.7229 0.6567 4.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9998 -118.6529 -123.4320 10.8984 5.6891 -1.7522

JOB |

Energies

Energy Value Units
SCF Done: -943.557617232 Eh
Zero-point correction 0.192161 Eh
Thermal correction to Energy 0.207425 Eh
Thermal correction to Enthalpy 0.208369 Eh
Thermal correction to Gibbs Free Energy 0.148695 Eh
Sum of electronic and zero-point Energies -943.365456 Eh
Sum of electronic and thermal Energies -943.350192 Eh
Sum of electronic and thermal Enthalpies -943.349248 Eh
Sum of electronic and thermal Free Energies -943.408922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3604 -3.3014 -1.8065 4.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5945 -121.0217 -120.1730 13.4716 0.7065 2.3663

Report data Creative Commons License
This HTML file Creative Commons License