GENERAL INFO

Title: 000093086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 4
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: -703.167467972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2139 5.5518 -0.2740 6.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0093 -84.6422 -83.2891 -7.5395 2.5313 1.2364

JOB |

Energies

Energy Value Units
SCF Done: -703.167483194 Eh
Zero-point correction 0.170670 Eh
Thermal correction to Energy 0.183460 Eh
Thermal correction to Enthalpy 0.184404 Eh
Thermal correction to Gibbs Free Energy 0.130052 Eh
Sum of electronic and zero-point Energies -702.996813 Eh
Sum of electronic and thermal Energies -702.984023 Eh
Sum of electronic and thermal Enthalpies -702.983079 Eh
Sum of electronic and thermal Free Energies -703.037431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0301 -4.8322 0.0086 6.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9538 -81.2777 -83.2334 9.6399 -0.0580 0.0188

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