GENERAL INFO

Title: 000077317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2
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: -342.461797584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1914 -0.9787 0.1711 4.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9079 -44.0758 -47.2291 -0.0387 1.0178 -2.2479

JOB |

Energies

Energy Value Units
SCF Done: -342.461790398 Eh
Zero-point correction 0.131227 Eh
Thermal correction to Energy 0.138522 Eh
Thermal correction to Enthalpy 0.139466 Eh
Thermal correction to Gibbs Free Energy 0.099458 Eh
Sum of electronic and zero-point Energies -342.330563 Eh
Sum of electronic and thermal Energies -342.323268 Eh
Sum of electronic and thermal Enthalpies -342.322324 Eh
Sum of electronic and thermal Free Energies -342.362333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0813 1.3461 -0.2963 4.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9273 -43.1851 -48.2770 -1.0796 -1.0244 0.5244

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