GENERAL INFO

Title: 000151481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -509.474388761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7088 1.2346 0.0000 7.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5262 -70.9919 -70.0865 0.0188 0.0016 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -509.474389450 Eh
Zero-point correction 0.118075 Eh
Thermal correction to Energy 0.126816 Eh
Thermal correction to Enthalpy 0.127760 Eh
Thermal correction to Gibbs Free Energy 0.083926 Eh
Sum of electronic and zero-point Energies -509.356315 Eh
Sum of electronic and thermal Energies -509.347574 Eh
Sum of electronic and thermal Enthalpies -509.346629 Eh
Sum of electronic and thermal Free Energies -509.390464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7243 -1.1330 0.0000 7.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3586 -70.9859 -70.0864 -0.0261 -0.0018 0.0018

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