GENERAL INFO

Title: 000069758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49676
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: -852.125288644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2742 -2.3252 1.4039 5.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0779 -99.8490 -94.2559 4.6534 -6.3541 -6.6800

JOB |

Energies

Energy Value Units
SCF Done: -852.125295496 Eh
Zero-point correction 0.154389 Eh
Thermal correction to Energy 0.168768 Eh
Thermal correction to Enthalpy 0.169712 Eh
Thermal correction to Gibbs Free Energy 0.111393 Eh
Sum of electronic and zero-point Energies -851.970906 Eh
Sum of electronic and thermal Energies -851.956527 Eh
Sum of electronic and thermal Enthalpies -851.955583 Eh
Sum of electronic and thermal Free Energies -852.013902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1775 -2.1681 1.8700 5.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1310 -102.1089 -93.1104 3.5916 -6.3905 -5.1107

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