GENERAL INFO

Title: 000287875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N8
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: -899.957001334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 8.5320 -0.0013 8.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3448 -126.8464 -118.5493 -0.0001 1.6466 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -899.956999141 Eh
Zero-point correction 0.214223 Eh
Thermal correction to Energy 0.230705 Eh
Thermal correction to Enthalpy 0.231650 Eh
Thermal correction to Gibbs Free Energy 0.166279 Eh
Sum of electronic and zero-point Energies -899.742776 Eh
Sum of electronic and thermal Energies -899.726294 Eh
Sum of electronic and thermal Enthalpies -899.725350 Eh
Sum of electronic and thermal Free Energies -899.790720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 8.5320 0.0001 8.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3275 -127.0260 -118.5666 0.0000 1.9000 -0.0003

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