GENERAL INFO

Title: 000155599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 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: -513.059926219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7536 3.6418 -1.1094 4.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0599 -71.0936 -69.6305 -9.2824 0.9774 3.4483

JOB |

Energies

Energy Value Units
SCF Done: -513.059930443 Eh
Zero-point correction 0.186475 Eh
Thermal correction to Energy 0.196785 Eh
Thermal correction to Enthalpy 0.197729 Eh
Thermal correction to Gibbs Free Energy 0.148842 Eh
Sum of electronic and zero-point Energies -512.873455 Eh
Sum of electronic and thermal Energies -512.863146 Eh
Sum of electronic and thermal Enthalpies -512.862202 Eh
Sum of electronic and thermal Free Energies -512.911089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1803 -2.4687 2.5926 4.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5983 -67.3508 -71.6245 7.3123 -5.1507 1.4145

Report data Creative Commons License
This HTML file Creative Commons License