GENERAL INFO

Title: 000267677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164996
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: -659.638268057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4712 0.5763 0.0105 3.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5156 -69.1781 -83.7849 10.8233 0.2778 0.2546

JOB |

Energies

Energy Value Units
SCF Done: -659.638284727 Eh
Zero-point correction 0.196406 Eh
Thermal correction to Energy 0.209568 Eh
Thermal correction to Enthalpy 0.210512 Eh
Thermal correction to Gibbs Free Energy 0.156973 Eh
Sum of electronic and zero-point Energies -659.441879 Eh
Sum of electronic and thermal Energies -659.428717 Eh
Sum of electronic and thermal Enthalpies -659.427773 Eh
Sum of electronic and thermal Free Energies -659.481312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4543 -0.6691 -0.0029 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6271 -69.7631 -83.7891 -11.2156 -0.0060 -0.0228

Report data Creative Commons License
This HTML file Creative Commons License