GENERAL INFO

Title: 000082074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -626.032386339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 2.1467 -0.8964 2.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0623 -92.5171 -82.2707 0.4744 -0.0335 -1.9920

JOB |

Energies

Energy Value Units
SCF Done: -626.032378155 Eh
Zero-point correction 0.180051 Eh
Thermal correction to Energy 0.192060 Eh
Thermal correction to Enthalpy 0.193004 Eh
Thermal correction to Gibbs Free Energy 0.140939 Eh
Sum of electronic and zero-point Energies -625.852327 Eh
Sum of electronic and thermal Energies -625.840319 Eh
Sum of electronic and thermal Enthalpies -625.839374 Eh
Sum of electronic and thermal Free Energies -625.891439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6114 -2.2382 0.3036 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3638 -87.7089 -86.6835 -1.9365 1.6169 5.4446

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