GENERAL INFO

Title: 000088806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56218
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: -812.919924972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.3640 0.0003 2.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4748 -77.6349 -88.5507 -0.0051 7.2425 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -812.919923519 Eh
Zero-point correction 0.126363 Eh
Thermal correction to Energy 0.139426 Eh
Thermal correction to Enthalpy 0.140370 Eh
Thermal correction to Gibbs Free Energy 0.085403 Eh
Sum of electronic and zero-point Energies -812.793561 Eh
Sum of electronic and thermal Energies -812.780497 Eh
Sum of electronic and thermal Enthalpies -812.779553 Eh
Sum of electronic and thermal Free Energies -812.834521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 2.3640 0.0003 2.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9574 -77.7039 -89.0678 0.0022 7.0767 0.0001

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