GENERAL INFO

Title: 000139440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -641.981853776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1832 -4.7351 -1.1891 6.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9943 -94.7002 -97.5048 0.9146 -7.9729 8.2567

JOB |

Energies

Energy Value Units
SCF Done: -641.981876519 Eh
Zero-point correction 0.162358 Eh
Thermal correction to Energy 0.176825 Eh
Thermal correction to Enthalpy 0.177769 Eh
Thermal correction to Gibbs Free Energy 0.121770 Eh
Sum of electronic and zero-point Energies -641.819519 Eh
Sum of electronic and thermal Energies -641.805051 Eh
Sum of electronic and thermal Enthalpies -641.804107 Eh
Sum of electronic and thermal Free Energies -641.860107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2007 4.8127 0.7276 6.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5803 -92.5015 -101.5923 1.9200 7.0708 7.2347

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