GENERAL INFO

Title: 000074776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 6
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: -852.182925088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3257 -3.1254 -0.1034 4.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0447 -102.3429 -89.0958 14.2575 -0.4714 -0.1167

JOB |

Energies

Energy Value Units
SCF Done: -852.182914237 Eh
Zero-point correction 0.154238 Eh
Thermal correction to Energy 0.169110 Eh
Thermal correction to Enthalpy 0.170054 Eh
Thermal correction to Gibbs Free Energy 0.110205 Eh
Sum of electronic and zero-point Energies -852.028676 Eh
Sum of electronic and thermal Energies -852.013804 Eh
Sum of electronic and thermal Enthalpies -852.012860 Eh
Sum of electronic and thermal Free Energies -852.072709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2235 -3.2321 0.0277 4.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4383 -103.3808 -89.1188 -13.8868 -0.0598 -0.0768

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