GENERAL INFO

Title: 000115105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 6
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: -751.454246249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9337 2.7287 -0.0301 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2398 -85.3084 -99.6929 -17.7484 0.2638 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -751.454232380 Eh
Zero-point correction 0.179670 Eh
Thermal correction to Energy 0.192986 Eh
Thermal correction to Enthalpy 0.193930 Eh
Thermal correction to Gibbs Free Energy 0.139374 Eh
Sum of electronic and zero-point Energies -751.274563 Eh
Sum of electronic and thermal Energies -751.261246 Eh
Sum of electronic and thermal Enthalpies -751.260302 Eh
Sum of electronic and thermal Free Energies -751.314858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0046 2.6772 0.0132 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5664 -86.4339 -99.6897 17.8982 0.0271 0.0050

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