GENERAL INFO

Title: 000145787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79056
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: -569.887687409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0727 -1.2238 -0.0019 4.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4631 -61.8968 -79.3684 10.3721 0.0051 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.887669568 Eh
Zero-point correction 0.159841 Eh
Thermal correction to Energy 0.169718 Eh
Thermal correction to Enthalpy 0.170662 Eh
Thermal correction to Gibbs Free Energy 0.124293 Eh
Sum of electronic and zero-point Energies -569.727828 Eh
Sum of electronic and thermal Energies -569.717952 Eh
Sum of electronic and thermal Enthalpies -569.717008 Eh
Sum of electronic and thermal Free Energies -569.763377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0512 -1.2934 -0.0001 4.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4566 -62.3302 -79.3682 10.6273 0.0007 -0.0031

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