GENERAL INFO

Title: 000267167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O2
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: -815.560995349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8387 2.9612 0.2659 3.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6846 -100.8637 -109.0025 10.5729 0.8091 0.6206

JOB |

Energies

Energy Value Units
SCF Done: -815.560987458 Eh
Zero-point correction 0.216461 Eh
Thermal correction to Energy 0.231387 Eh
Thermal correction to Enthalpy 0.232331 Eh
Thermal correction to Gibbs Free Energy 0.173799 Eh
Sum of electronic and zero-point Energies -815.344527 Eh
Sum of electronic and thermal Energies -815.329600 Eh
Sum of electronic and thermal Enthalpies -815.328656 Eh
Sum of electronic and thermal Free Energies -815.387188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 2.9813 0.0130 3.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4632 -100.8323 -109.0469 -10.2906 -0.1241 0.1592

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