GENERAL INFO

Title: 000294520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5NO2
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: -588.485852001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5970 0.0003 1.4268 7.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5239 -82.0046 -73.5528 0.0009 9.1634 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -588.485851313 Eh
Zero-point correction 0.121727 Eh
Thermal correction to Energy 0.131896 Eh
Thermal correction to Enthalpy 0.132840 Eh
Thermal correction to Gibbs Free Energy 0.084968 Eh
Sum of electronic and zero-point Energies -588.364124 Eh
Sum of electronic and thermal Energies -588.353956 Eh
Sum of electronic and thermal Enthalpies -588.353012 Eh
Sum of electronic and thermal Free Energies -588.400884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5670 0.0000 -1.5779 7.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1671 -82.0047 -73.9121 -0.0001 9.1993 -0.0002

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