GENERAL INFO

Title: 000155810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 5
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: -773.479599472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3445 -5.3898 0.5130 6.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1450 -85.4507 -111.2519 -1.6126 -3.8994 -2.6895

JOB |

Energies

Energy Value Units
SCF Done: -773.479604886 Eh
Zero-point correction 0.196810 Eh
Thermal correction to Energy 0.210109 Eh
Thermal correction to Enthalpy 0.211054 Eh
Thermal correction to Gibbs Free Energy 0.156849 Eh
Sum of electronic and zero-point Energies -773.282795 Eh
Sum of electronic and thermal Energies -773.269496 Eh
Sum of electronic and thermal Enthalpies -773.268551 Eh
Sum of electronic and thermal Free Energies -773.322756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4816 5.2854 0.4103 6.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1712 -85.7260 -111.3620 -1.1992 3.9217 2.0547

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