GENERAL INFO

Title: 000245186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4
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: -683.805593908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5101 0.6200 -1.3407 2.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6244 -80.8287 -88.6304 3.0502 -11.5364 -3.3507

JOB |

Energies

Energy Value Units
SCF Done: -683.805598451 Eh
Zero-point correction 0.243829 Eh
Thermal correction to Energy 0.257369 Eh
Thermal correction to Enthalpy 0.258313 Eh
Thermal correction to Gibbs Free Energy 0.202478 Eh
Sum of electronic and zero-point Energies -683.561769 Eh
Sum of electronic and thermal Energies -683.548230 Eh
Sum of electronic and thermal Enthalpies -683.547285 Eh
Sum of electronic and thermal Free Energies -683.603121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4314 -0.8871 1.2755 2.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6631 -79.5271 -89.0911 -3.6746 10.8185 -3.2985

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