GENERAL INFO

Title: 000153610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -681.408412866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9720 -4.4999 0.2355 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5952 -82.3807 -99.6120 -1.1416 -0.4160 -0.7472

JOB |

Energies

Energy Value Units
SCF Done: -681.408419037 Eh
Zero-point correction 0.199817 Eh
Thermal correction to Energy 0.212230 Eh
Thermal correction to Enthalpy 0.213175 Eh
Thermal correction to Gibbs Free Energy 0.160423 Eh
Sum of electronic and zero-point Energies -681.208602 Eh
Sum of electronic and thermal Energies -681.196189 Eh
Sum of electronic and thermal Enthalpies -681.195244 Eh
Sum of electronic and thermal Free Energies -681.247996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9216 4.5166 -0.0005 4.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7214 -82.4428 -99.6475 -1.1189 -0.0720 0.0172

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