GENERAL INFO

Title: 000124311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 7
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: -805.495318138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0275 -0.2701 -0.0015 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8021 -102.3379 -105.3397 0.3019 -0.1248 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -805.495330415 Eh
Zero-point correction 0.172677 Eh
Thermal correction to Energy 0.186164 Eh
Thermal correction to Enthalpy 0.187108 Eh
Thermal correction to Gibbs Free Energy 0.131078 Eh
Sum of electronic and zero-point Energies -805.322653 Eh
Sum of electronic and thermal Energies -805.309167 Eh
Sum of electronic and thermal Enthalpies -805.308223 Eh
Sum of electronic and thermal Free Energies -805.364253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9824 -0.5840 0.0004 3.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1345 -102.2263 -105.3390 -0.7476 0.0012 0.0248

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