GENERAL INFO

Title: 000150868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -774.984150432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6691 2.5567 0.0002 3.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9836 -62.8541 -78.8079 11.5676 0.0050 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -774.984168898 Eh
Zero-point correction 0.121953 Eh
Thermal correction to Energy 0.133724 Eh
Thermal correction to Enthalpy 0.134668 Eh
Thermal correction to Gibbs Free Energy 0.083165 Eh
Sum of electronic and zero-point Energies -774.862215 Eh
Sum of electronic and thermal Energies -774.850445 Eh
Sum of electronic and thermal Enthalpies -774.849501 Eh
Sum of electronic and thermal Free Energies -774.901004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8375 2.3681 -0.0002 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2635 -64.6863 -78.8080 -13.1714 0.0050 0.0025

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