GENERAL INFO

Title: 000076164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -432.167904566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -6.7256 0.0000 6.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0508 -54.2218 -56.7629 -0.0009 -0.0006 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -432.167904566 Eh
Zero-point correction 0.082967 Eh
Thermal correction to Energy 0.090890 Eh
Thermal correction to Enthalpy 0.091834 Eh
Thermal correction to Gibbs Free Energy 0.049810 Eh
Sum of electronic and zero-point Energies -432.084938 Eh
Sum of electronic and thermal Energies -432.077015 Eh
Sum of electronic and thermal Enthalpies -432.076071 Eh
Sum of electronic and thermal Free Energies -432.118094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.7256 0.0000 6.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0508 -54.9725 -56.7629 -0.0002 0.0006 0.0008

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