GENERAL INFO

Title: 000267592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5NO3
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: -625.612272404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2815 -0.2849 -0.0013 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1191 -82.0442 -73.7435 -10.8973 -0.0012 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -625.612291507 Eh
Zero-point correction 0.122210 Eh
Thermal correction to Energy 0.131968 Eh
Thermal correction to Enthalpy 0.132912 Eh
Thermal correction to Gibbs Free Energy 0.086780 Eh
Sum of electronic and zero-point Energies -625.490082 Eh
Sum of electronic and thermal Energies -625.480324 Eh
Sum of electronic and thermal Enthalpies -625.479380 Eh
Sum of electronic and thermal Free Energies -625.525511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2909 -0.1401 -0.0013 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9468 -81.0814 -73.7439 -10.8042 -0.0015 -0.0051

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