GENERAL INFO

Title: 000274694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7NO5
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: -891.304168318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2525 0.1694 3.1282 7.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0321 -105.9683 -108.7122 -10.6100 -5.9039 0.7435

JOB |

Energies

Energy Value Units
SCF Done: -891.304169959 Eh
Zero-point correction 0.169912 Eh
Thermal correction to Energy 0.184076 Eh
Thermal correction to Enthalpy 0.185020 Eh
Thermal correction to Gibbs Free Energy 0.127595 Eh
Sum of electronic and zero-point Energies -891.134257 Eh
Sum of electronic and thermal Energies -891.120094 Eh
Sum of electronic and thermal Enthalpies -891.119149 Eh
Sum of electronic and thermal Free Energies -891.176575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2216 0.5595 -3.1538 7.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3337 -106.1420 -108.9798 11.0350 -4.6060 -0.3043

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