GENERAL INFO

Title: 000131798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 6
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: -942.870022284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 2.6663 -3.7213 4.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2443 -138.0854 -120.7935 0.2434 -5.4107 -2.5249

JOB |

Energies

Energy Value Units
SCF Done: -942.870050801 Eh
Zero-point correction 0.228015 Eh
Thermal correction to Energy 0.245049 Eh
Thermal correction to Enthalpy 0.245993 Eh
Thermal correction to Gibbs Free Energy 0.180706 Eh
Sum of electronic and zero-point Energies -942.642036 Eh
Sum of electronic and thermal Energies -942.625002 Eh
Sum of electronic and thermal Enthalpies -942.624058 Eh
Sum of electronic and thermal Free Energies -942.689345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1037 2.6577 3.7260 4.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1006 -138.4333 -120.8289 -1.9426 -5.8265 2.0866

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