GENERAL INFO

Title: 000246435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5NO6
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: -812.884126185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3712 -1.4042 1.0936 5.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0523 -94.1890 -86.3123 5.9208 -5.5925 -6.3917

JOB |

Energies

Energy Value Units
SCF Done: -812.884117680 Eh
Zero-point correction 0.126904 Eh
Thermal correction to Energy 0.139499 Eh
Thermal correction to Enthalpy 0.140443 Eh
Thermal correction to Gibbs Free Energy 0.086333 Eh
Sum of electronic and zero-point Energies -812.757213 Eh
Sum of electronic and thermal Energies -812.744619 Eh
Sum of electronic and thermal Enthalpies -812.743675 Eh
Sum of electronic and thermal Free Energies -812.797784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3195 -1.3884 1.3388 5.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4861 -95.2334 -85.8900 5.5845 -5.7821 -5.4967

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