GENERAL INFO

Title: 000093535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -721.831938046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9253 0.7211 -0.2406 5.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2154 -88.5145 -103.0134 -9.9566 2.7210 -1.1757

JOB |

Energies

Energy Value Units
SCF Done: -721.831935076 Eh
Zero-point correction 0.248943 Eh
Thermal correction to Energy 0.263764 Eh
Thermal correction to Enthalpy 0.264708 Eh
Thermal correction to Gibbs Free Energy 0.207597 Eh
Sum of electronic and zero-point Energies -721.582992 Eh
Sum of electronic and thermal Energies -721.568171 Eh
Sum of electronic and thermal Enthalpies -721.567227 Eh
Sum of electronic and thermal Free Energies -721.624339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9374 0.6307 0.1870 5.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5408 -88.8132 -103.0895 9.9291 1.8435 -0.2218

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