GENERAL INFO

Title: 000230316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5NO4
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: -814.834652660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2623 1.8189 -0.0010 2.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6748 -83.8386 -94.6592 6.6158 -0.0059 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -814.834653782 Eh
Zero-point correction 0.143040 Eh
Thermal correction to Energy 0.155453 Eh
Thermal correction to Enthalpy 0.156397 Eh
Thermal correction to Gibbs Free Energy 0.103178 Eh
Sum of electronic and zero-point Energies -814.691614 Eh
Sum of electronic and thermal Energies -814.679201 Eh
Sum of electronic and thermal Enthalpies -814.678257 Eh
Sum of electronic and thermal Free Energies -814.731476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 1.8356 0.0010 2.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6281 -83.9850 -94.6591 -7.4069 -0.0060 0.0033

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