GENERAL INFO

Title: 000241825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146901
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: -683.809804375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6705 0.9539 -0.0118 1.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2312 -73.5299 -100.8521 0.6850 0.1915 1.1351

JOB |

Energies

Energy Value Units
SCF Done: -683.809819339 Eh
Zero-point correction 0.241921 Eh
Thermal correction to Energy 0.255451 Eh
Thermal correction to Enthalpy 0.256395 Eh
Thermal correction to Gibbs Free Energy 0.201218 Eh
Sum of electronic and zero-point Energies -683.567898 Eh
Sum of electronic and thermal Energies -683.554368 Eh
Sum of electronic and thermal Enthalpies -683.553424 Eh
Sum of electronic and thermal Free Energies -683.608601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6408 -0.9720 0.0631 1.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1591 -73.4944 -100.9025 -1.1336 -0.2686 -0.0009

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