GENERAL INFO

Title: 000192776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114463
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -679.485312160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 -0.0003 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
66.5861 -60.9087 -86.4002 -0.0010 -0.0045 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -679.485312160 Eh
Zero-point correction 0.174504 Eh
Thermal correction to Energy 0.187278 Eh
Thermal correction to Enthalpy 0.188222 Eh
Thermal correction to Gibbs Free Energy 0.134382 Eh
Sum of electronic and zero-point Energies -679.310808 Eh
Sum of electronic and thermal Energies -679.298035 Eh
Sum of electronic and thermal Enthalpies -679.297090 Eh
Sum of electronic and thermal Free Energies -679.350930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
66.5861 -60.9087 -86.4002 -0.0037 -0.0044 -0.0011

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