GENERAL INFO

Title: 000278158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O2
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: -676.944343987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3175 0.0000 0.0031 6.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6729 -77.9004 -81.4018 0.0000 0.0064 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -676.944343985 Eh
Zero-point correction 0.138069 Eh
Thermal correction to Energy 0.148736 Eh
Thermal correction to Enthalpy 0.149680 Eh
Thermal correction to Gibbs Free Energy 0.100379 Eh
Sum of electronic and zero-point Energies -676.806275 Eh
Sum of electronic and thermal Energies -676.795608 Eh
Sum of electronic and thermal Enthalpies -676.794664 Eh
Sum of electronic and thermal Free Energies -676.843965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3175 0.0000 0.0005 6.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9116 -77.9004 -81.4018 0.0000 -0.0030 0.0017

Report data Creative Commons License
This HTML file Creative Commons License