GENERAL INFO

Title: 000121021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.906508756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0931 2.4732 0.0000 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8715 -62.3024 -77.2885 3.8401 -0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -511.906508508 Eh
Zero-point correction 0.164503 Eh
Thermal correction to Energy 0.174728 Eh
Thermal correction to Enthalpy 0.175672 Eh
Thermal correction to Gibbs Free Energy 0.128198 Eh
Sum of electronic and zero-point Energies -511.742005 Eh
Sum of electronic and thermal Energies -511.731781 Eh
Sum of electronic and thermal Enthalpies -511.730837 Eh
Sum of electronic and thermal Free Energies -511.778310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1259 -2.4451 0.0000 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0695 -62.5726 -77.2885 3.3877 -0.0003 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License