GENERAL INFO

Title: 000069043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -812.922803755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9051 -4.3395 -1.2663 5.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0681 -75.4468 -87.9675 -0.2188 -0.3062 -5.8993

JOB |

Energies

Energy Value Units
SCF Done: -812.922808046 Eh
Zero-point correction 0.126186 Eh
Thermal correction to Energy 0.139186 Eh
Thermal correction to Enthalpy 0.140130 Eh
Thermal correction to Gibbs Free Energy 0.085512 Eh
Sum of electronic and zero-point Energies -812.796622 Eh
Sum of electronic and thermal Energies -812.783622 Eh
Sum of electronic and thermal Enthalpies -812.782678 Eh
Sum of electronic and thermal Free Energies -812.837296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9285 4.2906 -1.3576 5.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1816 -74.5169 -88.5438 -0.2202 0.0786 5.4623

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