GENERAL INFO

Title: 000276764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O
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: -659.618962355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2048 -0.7341 1.7422 3.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8333 -85.0840 -69.1866 9.4203 0.3734 0.6391

JOB |

Energies

Energy Value Units
SCF Done: -659.618962737 Eh
Zero-point correction 0.194334 Eh
Thermal correction to Energy 0.208020 Eh
Thermal correction to Enthalpy 0.208964 Eh
Thermal correction to Gibbs Free Energy 0.153903 Eh
Sum of electronic and zero-point Energies -659.424629 Eh
Sum of electronic and thermal Energies -659.410943 Eh
Sum of electronic and thermal Enthalpies -659.409998 Eh
Sum of electronic and thermal Free Energies -659.465060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1617 -1.8158 -0.7423 3.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3337 -68.5929 -85.0806 -0.8310 8.8948 -0.7039

Report data Creative Commons License
This HTML file Creative Commons License