GENERAL INFO

Title: 000021604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -603.955995910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1413 1.8205 0.6210 7.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7688 -82.7573 -88.0744 6.8045 5.3726 10.2958

JOB |

Energies

Energy Value Units
SCF Done: -603.955992064 Eh
Zero-point correction 0.157710 Eh
Thermal correction to Energy 0.170232 Eh
Thermal correction to Enthalpy 0.171176 Eh
Thermal correction to Gibbs Free Energy 0.116955 Eh
Sum of electronic and zero-point Energies -603.798282 Eh
Sum of electronic and thermal Energies -603.785760 Eh
Sum of electronic and thermal Enthalpies -603.784816 Eh
Sum of electronic and thermal Free Energies -603.839037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1979 0.0524 1.6985 7.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2575 -95.9897 -74.3274 0.4145 -8.3774 -0.2002

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