GENERAL INFO

Title: 000020329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -434.645357938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 1.1359 0.0154 1.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0909 -50.3872 -63.8462 9.6916 -0.8359 -0.3253

JOB |

Energies

Energy Value Units
SCF Done: -434.645356506 Eh
Zero-point correction 0.132902 Eh
Thermal correction to Energy 0.140511 Eh
Thermal correction to Enthalpy 0.141455 Eh
Thermal correction to Gibbs Free Energy 0.101084 Eh
Sum of electronic and zero-point Energies -434.512455 Eh
Sum of electronic and thermal Energies -434.504846 Eh
Sum of electronic and thermal Enthalpies -434.503902 Eh
Sum of electronic and thermal Free Energies -434.544272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8586 1.0653 0.0313 1.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3127 -52.0220 -63.8766 8.8878 -0.0705 -0.0893

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