GENERAL INFO

Title: 000012069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6684
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: -812.941954585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1464 -0.0080 0.0006 6.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4605 -91.7153 -83.1948 0.0057 0.0027 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -812.941954578 Eh
Zero-point correction 0.126937 Eh
Thermal correction to Energy 0.139919 Eh
Thermal correction to Enthalpy 0.140863 Eh
Thermal correction to Gibbs Free Energy 0.085853 Eh
Sum of electronic and zero-point Energies -812.815018 Eh
Sum of electronic and thermal Energies -812.802035 Eh
Sum of electronic and thermal Enthalpies -812.801091 Eh
Sum of electronic and thermal Free Energies -812.856102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1464 0.0031 -0.0002 6.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9104 -91.7154 -83.1947 -0.0020 -0.0025 0.0126

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