GENERAL INFO

Title: 000167652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103341
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: -853.439743377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 1.3825 1.9492 2.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6118 -97.9579 -88.4023 -4.6651 7.8122 -7.7691

JOB |

Energies

Energy Value Units
SCF Done: -853.439759190 Eh
Zero-point correction 0.176460 Eh
Thermal correction to Energy 0.192164 Eh
Thermal correction to Enthalpy 0.193108 Eh
Thermal correction to Gibbs Free Energy 0.131287 Eh
Sum of electronic and zero-point Energies -853.263299 Eh
Sum of electronic and thermal Energies -853.247595 Eh
Sum of electronic and thermal Enthalpies -853.246651 Eh
Sum of electronic and thermal Free Energies -853.308472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4820 -1.5567 -1.8178 2.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1709 -99.4422 -87.2765 3.8358 -8.3319 -6.4966

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