GENERAL INFO

Title: 000161158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -853.439228919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0229 1.6341 -0.2537 5.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7882 -102.2347 -89.0897 -15.6832 -5.7264 -9.0511

JOB |

Energies

Energy Value Units
SCF Done: -853.439203325 Eh
Zero-point correction 0.176793 Eh
Thermal correction to Energy 0.192423 Eh
Thermal correction to Enthalpy 0.193367 Eh
Thermal correction to Gibbs Free Energy 0.131246 Eh
Sum of electronic and zero-point Energies -853.262411 Eh
Sum of electronic and thermal Energies -853.246780 Eh
Sum of electronic and thermal Enthalpies -853.245836 Eh
Sum of electronic and thermal Free Energies -853.307958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8941 -2.0014 -0.0598 5.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0077 -103.9846 -90.1050 13.5192 4.8311 -10.5090

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