GENERAL INFO

Title: 000259778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N8
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: -860.739529162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7311 -2.1453 2.1526 10.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6044 -110.2920 -110.0724 1.7442 10.8630 -10.3846

JOB |

Energies

Energy Value Units
SCF Done: -860.739521258 Eh
Zero-point correction 0.188870 Eh
Thermal correction to Energy 0.202661 Eh
Thermal correction to Enthalpy 0.203605 Eh
Thermal correction to Gibbs Free Energy 0.145520 Eh
Sum of electronic and zero-point Energies -860.550651 Eh
Sum of electronic and thermal Energies -860.536860 Eh
Sum of electronic and thermal Enthalpies -860.535916 Eh
Sum of electronic and thermal Free Energies -860.594001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7565 1.9470 2.2243 10.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5388 -109.6431 -111.2065 1.8373 -11.1897 10.6661

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