GENERAL INFO

Title: 000287274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3
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: -629.638167942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8263 -1.8377 -0.2397 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5650 -102.3553 -87.8008 2.8479 -0.2058 -1.3558

JOB |

Energies

Energy Value Units
SCF Done: -629.638162927 Eh
Zero-point correction 0.248223 Eh
Thermal correction to Energy 0.261778 Eh
Thermal correction to Enthalpy 0.262722 Eh
Thermal correction to Gibbs Free Energy 0.208046 Eh
Sum of electronic and zero-point Energies -629.389940 Eh
Sum of electronic and thermal Energies -629.376385 Eh
Sum of electronic and thermal Enthalpies -629.375441 Eh
Sum of electronic and thermal Free Energies -629.430117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7936 -1.8841 0.0517 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8629 -102.6795 -87.6974 -1.9819 -0.0411 0.2260

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