GENERAL INFO

Title: 000016644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -475.068982708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8810 -1.0151 1.0537 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3631 -61.6929 -65.0108 0.1900 2.4608 -8.2019

JOB |

Energies

Energy Value Units
SCF Done: -475.069013348 Eh
Zero-point correction 0.180868 Eh
Thermal correction to Energy 0.191631 Eh
Thermal correction to Enthalpy 0.192575 Eh
Thermal correction to Gibbs Free Energy 0.143642 Eh
Sum of electronic and zero-point Energies -474.888145 Eh
Sum of electronic and thermal Energies -474.877383 Eh
Sum of electronic and thermal Enthalpies -474.876438 Eh
Sum of electronic and thermal Free Energies -474.925372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7942 -1.6725 -0.0870 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8277 -54.8542 -71.7821 -1.7876 0.4705 1.0305

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