GENERAL INFO

Title: 000147599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 6 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: -824.550320912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4907 1.5212 -0.0122 1.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5151 -95.3293 -88.8178 20.5878 4.4233 -1.7927

JOB |

Energies

Energy Value Units
SCF Done: -824.550320668 Eh
Zero-point correction 0.167188 Eh
Thermal correction to Energy 0.181313 Eh
Thermal correction to Enthalpy 0.182257 Eh
Thermal correction to Gibbs Free Energy 0.124140 Eh
Sum of electronic and zero-point Energies -824.383132 Eh
Sum of electronic and thermal Energies -824.369008 Eh
Sum of electronic and thermal Enthalpies -824.368064 Eh
Sum of electronic and thermal Free Energies -824.426180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4883 1.5218 0.0268 1.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5067 -95.3314 -88.9658 -20.3872 4.7326 2.1353

Report data Creative Commons License
This HTML file Creative Commons License