GENERAL INFO

Title: 000037583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -585.563540130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2918 1.7776 -2.3303 3.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5620 -79.9434 -79.9727 -1.0786 -0.9957 -1.2683

JOB |

Energies

Energy Value Units
SCF Done: -585.563537221 Eh
Zero-point correction 0.126847 Eh
Thermal correction to Energy 0.138844 Eh
Thermal correction to Enthalpy 0.139788 Eh
Thermal correction to Gibbs Free Energy 0.087438 Eh
Sum of electronic and zero-point Energies -585.436690 Eh
Sum of electronic and thermal Energies -585.424693 Eh
Sum of electronic and thermal Enthalpies -585.423749 Eh
Sum of electronic and thermal Free Energies -585.476099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4511 -2.8552 0.0205 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4557 -78.5783 -81.1421 -2.6400 -0.0234 0.1135

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