GENERAL INFO

Title: 000230366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O3
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: -642.787934235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0358 2.3746 0.0002 3.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6832 -63.7975 -73.8447 1.5012 0.0029 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -642.787934167 Eh
Zero-point correction 0.132998 Eh
Thermal correction to Energy 0.143005 Eh
Thermal correction to Enthalpy 0.143949 Eh
Thermal correction to Gibbs Free Energy 0.096853 Eh
Sum of electronic and zero-point Energies -642.654936 Eh
Sum of electronic and thermal Energies -642.644929 Eh
Sum of electronic and thermal Enthalpies -642.643985 Eh
Sum of electronic and thermal Free Energies -642.691081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0370 2.3732 -0.0002 3.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5490 -63.7519 -73.8447 -1.6055 0.0028 0.0015

Report data Creative Commons License
This HTML file Creative Commons License