GENERAL INFO

Title: 000167030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -513.068804405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9937 -0.0027 -0.1634 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1735 -63.0842 -74.9412 -0.0205 3.5300 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -513.068810179 Eh
Zero-point correction 0.181569 Eh
Thermal correction to Energy 0.192553 Eh
Thermal correction to Enthalpy 0.193497 Eh
Thermal correction to Gibbs Free Energy 0.144963 Eh
Sum of electronic and zero-point Energies -512.887242 Eh
Sum of electronic and thermal Energies -512.876258 Eh
Sum of electronic and thermal Enthalpies -512.875313 Eh
Sum of electronic and thermal Free Energies -512.923848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9975 -0.0007 0.0698 2.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0610 -63.0839 -75.1612 0.0067 -3.6025 0.0147

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