GENERAL INFO

Title: 000054280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -683.783463002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8347 -0.5445 1.8999 6.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4809 -85.0707 -91.7457 -1.7319 4.5502 3.7358

JOB |

Energies

Energy Value Units
SCF Done: -683.783466792 Eh
Zero-point correction 0.242102 Eh
Thermal correction to Energy 0.257203 Eh
Thermal correction to Enthalpy 0.258147 Eh
Thermal correction to Gibbs Free Energy 0.198800 Eh
Sum of electronic and zero-point Energies -683.541365 Eh
Sum of electronic and thermal Energies -683.526264 Eh
Sum of electronic and thermal Enthalpies -683.525320 Eh
Sum of electronic and thermal Free Energies -683.584666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8520 -0.8797 -1.7118 6.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1097 -84.3093 -92.8689 -0.9337 -2.9854 3.5133

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