GENERAL INFO

Title: 000151802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 4
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: -642.096397343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1701 -2.8383 0.0000 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4958 -87.5572 -90.6041 -5.2991 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -642.096395463 Eh
Zero-point correction 0.170606 Eh
Thermal correction to Energy 0.181184 Eh
Thermal correction to Enthalpy 0.182128 Eh
Thermal correction to Gibbs Free Energy 0.133585 Eh
Sum of electronic and zero-point Energies -641.925789 Eh
Sum of electronic and thermal Energies -641.915212 Eh
Sum of electronic and thermal Enthalpies -641.914267 Eh
Sum of electronic and thermal Free Energies -641.962810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1413 2.8600 0.0000 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4969 -87.8007 -90.6040 5.1572 0.0000 0.0000

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