GENERAL INFO

Title: 000070517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47021
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: -514.291929158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7207 0.1305 0.3792 5.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6860 -61.7465 -76.0016 -0.5449 -4.2498 -0.6500

JOB |

Energies

Energy Value Units
SCF Done: -514.291905593 Eh
Zero-point correction 0.211922 Eh
Thermal correction to Energy 0.222244 Eh
Thermal correction to Enthalpy 0.223189 Eh
Thermal correction to Gibbs Free Energy 0.174923 Eh
Sum of electronic and zero-point Energies -514.079984 Eh
Sum of electronic and thermal Energies -514.069661 Eh
Sum of electronic and thermal Enthalpies -514.068717 Eh
Sum of electronic and thermal Free Energies -514.116982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7205 0.0487 -0.4022 5.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4187 -61.7310 -76.0109 0.4344 -4.1441 -0.2566

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