GENERAL INFO

Title: 000184817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -720.649423892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9190 0.5368 -0.0013 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3182 -104.8291 -96.3797 -2.6837 0.0082 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -720.649423673 Eh
Zero-point correction 0.226848 Eh
Thermal correction to Energy 0.240349 Eh
Thermal correction to Enthalpy 0.241293 Eh
Thermal correction to Gibbs Free Energy 0.186667 Eh
Sum of electronic and zero-point Energies -720.422576 Eh
Sum of electronic and thermal Energies -720.409074 Eh
Sum of electronic and thermal Enthalpies -720.408130 Eh
Sum of electronic and thermal Free Energies -720.462757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9218 0.5157 0.0007 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2606 -104.8677 -96.3798 2.3044 0.0051 0.0261

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