GENERAL INFO

Title: 000056204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3
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: -514.325155882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9175 0.4134 -0.3067 3.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9407 -63.2857 -75.8147 0.5993 -2.7421 -5.4003

JOB |

Energies

Energy Value Units
SCF Done: -514.325123239 Eh
Zero-point correction 0.207755 Eh
Thermal correction to Energy 0.220429 Eh
Thermal correction to Enthalpy 0.221373 Eh
Thermal correction to Gibbs Free Energy 0.167228 Eh
Sum of electronic and zero-point Energies -514.117368 Eh
Sum of electronic and thermal Energies -514.104695 Eh
Sum of electronic and thermal Enthalpies -514.103750 Eh
Sum of electronic and thermal Free Energies -514.157895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8787 -0.7475 -0.0980 3.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8540 -61.0415 -77.8856 -2.4950 0.2482 1.1873

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