GENERAL INFO

Title: 000017113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 1
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: -740.455347253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2069 0.4497 0.0475 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9146 -86.0518 -103.9684 -5.7660 -0.1856 -0.0569

JOB |

Energies

Energy Value Units
SCF Done: -740.455347419 Eh
Zero-point correction 0.212636 Eh
Thermal correction to Energy 0.225683 Eh
Thermal correction to Enthalpy 0.226628 Eh
Thermal correction to Gibbs Free Energy 0.171820 Eh
Sum of electronic and zero-point Energies -740.242711 Eh
Sum of electronic and thermal Energies -740.229664 Eh
Sum of electronic and thermal Enthalpies -740.228720 Eh
Sum of electronic and thermal Free Energies -740.283528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2073 0.4474 0.0477 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2413 -86.0841 -103.9678 -5.6681 -0.1889 -0.0863

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