GENERAL INFO

Title: 000260063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159781
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: -815.650460298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6595 -1.0240 0.0275 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0421 -106.3779 -109.0430 7.5599 -1.3055 1.5507

JOB |

Energies

Energy Value Units
SCF Done: -815.650457638 Eh
Zero-point correction 0.218849 Eh
Thermal correction to Energy 0.233912 Eh
Thermal correction to Enthalpy 0.234856 Eh
Thermal correction to Gibbs Free Energy 0.173604 Eh
Sum of electronic and zero-point Energies -815.431608 Eh
Sum of electronic and thermal Energies -815.416546 Eh
Sum of electronic and thermal Enthalpies -815.415602 Eh
Sum of electronic and thermal Free Energies -815.476854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6540 1.0313 -0.0637 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9723 -106.4289 -109.1214 -7.3188 0.8242 1.6414

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