GENERAL INFO

Title: 000156095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 3
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: -674.707021486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7846 -4.8979 0.0032 5.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8172 -72.7218 -73.6074 -10.2832 -0.0155 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -674.707021493 Eh
Zero-point correction 0.104327 Eh
Thermal correction to Energy 0.115720 Eh
Thermal correction to Enthalpy 0.116665 Eh
Thermal correction to Gibbs Free Energy 0.065445 Eh
Sum of electronic and zero-point Energies -674.602694 Eh
Sum of electronic and thermal Energies -674.591301 Eh
Sum of electronic and thermal Enthalpies -674.590357 Eh
Sum of electronic and thermal Free Energies -674.641577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7848 4.8977 0.0011 5.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5164 -72.4972 -73.6075 -9.9533 -0.0026 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License