GENERAL INFO

Title: 000259777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N7
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: -844.753928517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0608 1.6199 -0.9297 6.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9924 -113.7498 -110.4887 -5.2008 -2.9295 -12.2184

JOB |

Energies

Energy Value Units
SCF Done: -844.753917265 Eh
Zero-point correction 0.202533 Eh
Thermal correction to Energy 0.216281 Eh
Thermal correction to Enthalpy 0.217226 Eh
Thermal correction to Gibbs Free Energy 0.159243 Eh
Sum of electronic and zero-point Energies -844.551384 Eh
Sum of electronic and thermal Energies -844.537636 Eh
Sum of electronic and thermal Enthalpies -844.536692 Eh
Sum of electronic and thermal Free Energies -844.594674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0916 1.5040 0.9221 6.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9009 -113.0270 -111.5453 4.7018 -2.8612 12.4039

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