GENERAL INFO

Title: 000219780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5
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: -584.425229874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5414 -2.0009 0.2684 3.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5091 -79.4760 -78.2833 8.1899 -0.9413 0.3494

JOB |

Energies

Energy Value Units
SCF Done: -584.425233650 Eh
Zero-point correction 0.191334 Eh
Thermal correction to Energy 0.203518 Eh
Thermal correction to Enthalpy 0.204462 Eh
Thermal correction to Gibbs Free Energy 0.152714 Eh
Sum of electronic and zero-point Energies -584.233899 Eh
Sum of electronic and thermal Energies -584.221716 Eh
Sum of electronic and thermal Enthalpies -584.220771 Eh
Sum of electronic and thermal Free Energies -584.272520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5771 -1.9729 0.0039 3.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4857 -80.0698 -78.2108 7.6791 -0.0002 0.0096

Report data Creative Commons License
This HTML file Creative Commons License