GENERAL INFO

Title: 000259117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160475
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: -844.770844568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7339 0.7280 -3.3365 9.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9225 -104.9930 -110.6442 -7.7590 14.5060 6.7120

JOB |

Energies

Energy Value Units
SCF Done: -844.770832779 Eh
Zero-point correction 0.202521 Eh
Thermal correction to Energy 0.216293 Eh
Thermal correction to Enthalpy 0.217237 Eh
Thermal correction to Gibbs Free Energy 0.159090 Eh
Sum of electronic and zero-point Energies -844.568311 Eh
Sum of electronic and thermal Energies -844.554540 Eh
Sum of electronic and thermal Enthalpies -844.553595 Eh
Sum of electronic and thermal Free Energies -844.611743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6154 -1.2032 3.5033 9.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6647 -106.2724 -110.9355 9.3911 -14.5896 7.7989

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