GENERAL INFO

Title: 000013288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 2
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: -815.602307130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9587 -2.6763 0.2710 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7094 -104.5623 -107.7830 4.3355 -2.2582 2.8572

JOB |

Energies

Energy Value Units
SCF Done: -815.602302996 Eh
Zero-point correction 0.216378 Eh
Thermal correction to Energy 0.231804 Eh
Thermal correction to Enthalpy 0.232748 Eh
Thermal correction to Gibbs Free Energy 0.171512 Eh
Sum of electronic and zero-point Energies -815.385925 Eh
Sum of electronic and thermal Energies -815.370499 Eh
Sum of electronic and thermal Enthalpies -815.369555 Eh
Sum of electronic and thermal Free Energies -815.430791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9691 -2.6533 -0.3365 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2209 -104.4688 -107.9277 -4.5501 -2.4344 -2.7979

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