GENERAL INFO

Title: 000044390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28760
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: -509.459271073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6671 -1.5868 -2.1688 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5979 -69.2469 -69.2273 -2.1750 -0.1636 0.9220

JOB |

Energies

Energy Value Units
SCF Done: -509.459281869 Eh
Zero-point correction 0.116541 Eh
Thermal correction to Energy 0.126604 Eh
Thermal correction to Enthalpy 0.127548 Eh
Thermal correction to Gibbs Free Energy 0.079849 Eh
Sum of electronic and zero-point Energies -509.342741 Eh
Sum of electronic and thermal Energies -509.332678 Eh
Sum of electronic and thermal Enthalpies -509.331734 Eh
Sum of electronic and thermal Free Energies -509.379433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8909 -2.4449 -0.0181 3.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4464 -68.4589 -70.0467 3.8204 -0.0143 -0.1398

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