GENERAL INFO

Title: 000001871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1 O 3
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: -625.533516504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 -1.3657 -0.0096 1.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1385 -63.8839 -74.0278 14.1288 -0.1045 0.1829

JOB |

Energies

Energy Value Units
SCF Done: -625.533482991 Eh
Zero-point correction 0.120061 Eh
Thermal correction to Energy 0.129996 Eh
Thermal correction to Enthalpy 0.130940 Eh
Thermal correction to Gibbs Free Energy 0.084285 Eh
Sum of electronic and zero-point Energies -625.413422 Eh
Sum of electronic and thermal Energies -625.403487 Eh
Sum of electronic and thermal Enthalpies -625.402543 Eh
Sum of electronic and thermal Free Energies -625.449198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5077 -1.3880 -0.0129 1.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2452 -62.8575 -74.0285 -12.2606 -0.0130 0.0219

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