GENERAL INFO

Title: 000129600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 5
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: -853.172025981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7856 1.6853 0.1962 5.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3001 -103.8732 -123.4465 16.6256 -1.5608 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -853.172034314 Eh
Zero-point correction 0.274787 Eh
Thermal correction to Energy 0.292638 Eh
Thermal correction to Enthalpy 0.293582 Eh
Thermal correction to Gibbs Free Energy 0.227105 Eh
Sum of electronic and zero-point Energies -852.897247 Eh
Sum of electronic and thermal Energies -852.879396 Eh
Sum of electronic and thermal Enthalpies -852.878452 Eh
Sum of electronic and thermal Free Energies -852.944929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7448 -1.8079 -0.0001 5.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1052 -104.7826 -123.4985 -15.7715 -0.0719 -0.0186

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