GENERAL INFO

Title: 000267205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O2
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: -814.360033665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9981 0.4501 -0.0963 9.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1916 -80.9044 -107.5929 -11.3175 0.2287 -0.5159

JOB |

Energies

Energy Value Units
SCF Done: -814.360033020 Eh
Zero-point correction 0.196491 Eh
Thermal correction to Energy 0.210476 Eh
Thermal correction to Enthalpy 0.211420 Eh
Thermal correction to Gibbs Free Energy 0.155281 Eh
Sum of electronic and zero-point Energies -814.163542 Eh
Sum of electronic and thermal Energies -814.149557 Eh
Sum of electronic and thermal Enthalpies -814.148613 Eh
Sum of electronic and thermal Free Energies -814.204752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9983 0.4552 -0.0012 9.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3862 -80.9350 -107.6045 10.8376 -0.0265 -0.0147

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