GENERAL INFO

Title: 000073696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -680.063033973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2928 -111.5248 -88.1845 0.0002 3.7054 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -680.063032587 Eh
Zero-point correction 0.169963 Eh
Thermal correction to Energy 0.184944 Eh
Thermal correction to Enthalpy 0.185888 Eh
Thermal correction to Gibbs Free Energy 0.126550 Eh
Sum of electronic and zero-point Energies -679.893070 Eh
Sum of electronic and thermal Energies -679.878089 Eh
Sum of electronic and thermal Enthalpies -679.877145 Eh
Sum of electronic and thermal Free Energies -679.936483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2831 -111.5249 -88.1942 0.0000 -3.7811 0.0001

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