GENERAL INFO

Title: 000021579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 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: -569.854920923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1872 -0.4535 0.0004 2.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4929 -80.0437 -79.5187 8.6474 -0.0020 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -569.854944657 Eh
Zero-point correction 0.159385 Eh
Thermal correction to Energy 0.169422 Eh
Thermal correction to Enthalpy 0.170366 Eh
Thermal correction to Gibbs Free Energy 0.124082 Eh
Sum of electronic and zero-point Energies -569.695560 Eh
Sum of electronic and thermal Energies -569.685523 Eh
Sum of electronic and thermal Enthalpies -569.684578 Eh
Sum of electronic and thermal Free Energies -569.730862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1619 0.5620 0.0004 2.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7680 -79.1039 -79.5192 10.0403 0.0019 -0.0017

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