GENERAL INFO

Title: 000078210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 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: -512.409108553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0815 1.6527 0.0000 4.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8882 -61.4414 -63.9977 0.9787 -0.0017 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -512.409085462 Eh
Zero-point correction 0.111122 Eh
Thermal correction to Energy 0.120175 Eh
Thermal correction to Enthalpy 0.121120 Eh
Thermal correction to Gibbs Free Energy 0.075751 Eh
Sum of electronic and zero-point Energies -512.297963 Eh
Sum of electronic and thermal Energies -512.288910 Eh
Sum of electronic and thermal Enthalpies -512.287966 Eh
Sum of electronic and thermal Free Energies -512.333335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9770 -1.8904 0.0000 4.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6458 -61.5376 -63.9974 1.0024 0.0017 0.0005

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