GENERAL INFO

Title: 000134176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4
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: -644.508301023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3360 -5.3481 0.4024 6.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3854 -76.6724 -93.7359 10.8399 -4.2948 -0.1130

JOB |

Energies

Energy Value Units
SCF Done: -644.508316024 Eh
Zero-point correction 0.214647 Eh
Thermal correction to Energy 0.227905 Eh
Thermal correction to Enthalpy 0.228849 Eh
Thermal correction to Gibbs Free Energy 0.173741 Eh
Sum of electronic and zero-point Energies -644.293669 Eh
Sum of electronic and thermal Energies -644.280411 Eh
Sum of electronic and thermal Enthalpies -644.279467 Eh
Sum of electronic and thermal Free Energies -644.334575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2575 5.3837 0.6742 6.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1241 -77.0540 -93.7648 11.4372 4.6772 0.7589

Report data Creative Commons License
This HTML file Creative Commons License