GENERAL INFO

Title: 000155824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95804
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: -773.488552221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3146 -1.9870 -0.4292 6.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0749 -91.5498 -108.7979 8.9402 0.2881 2.1121

JOB |

Energies

Energy Value Units
SCF Done: -773.488534326 Eh
Zero-point correction 0.197072 Eh
Thermal correction to Energy 0.211053 Eh
Thermal correction to Enthalpy 0.211997 Eh
Thermal correction to Gibbs Free Energy 0.156325 Eh
Sum of electronic and zero-point Energies -773.291462 Eh
Sum of electronic and thermal Energies -773.277481 Eh
Sum of electronic and thermal Enthalpies -773.276537 Eh
Sum of electronic and thermal Free Energies -773.332210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2478 2.2290 0.0507 6.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8052 -91.8705 -109.0699 -8.7399 0.6236 -0.1102

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