GENERAL INFO

Title: 000258720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160798
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: -625.634195436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0434 -3.2926 -0.0045 3.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7121 -79.9805 -73.5853 -15.6873 -0.0160 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -625.634191747 Eh
Zero-point correction 0.122002 Eh
Thermal correction to Energy 0.131970 Eh
Thermal correction to Enthalpy 0.132915 Eh
Thermal correction to Gibbs Free Energy 0.086126 Eh
Sum of electronic and zero-point Energies -625.512190 Eh
Sum of electronic and thermal Energies -625.502221 Eh
Sum of electronic and thermal Enthalpies -625.501277 Eh
Sum of electronic and thermal Free Energies -625.548066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 -3.2916 0.0037 3.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2335 -80.3414 -73.5853 15.7456 -0.0113 0.0048

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