GENERAL INFO

Title: 000004302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 1 O 5
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: -853.236451500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2334 -2.1714 0.6429 3.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4815 -109.1254 -98.4560 -9.8311 2.7725 -4.1356

JOB |

Energies

Energy Value Units
SCF Done: -853.236446986 Eh
Zero-point correction 0.162983 Eh
Thermal correction to Energy 0.176804 Eh
Thermal correction to Enthalpy 0.177748 Eh
Thermal correction to Gibbs Free Energy 0.121492 Eh
Sum of electronic and zero-point Energies -853.073464 Eh
Sum of electronic and thermal Energies -853.059643 Eh
Sum of electronic and thermal Enthalpies -853.058699 Eh
Sum of electronic and thermal Free Energies -853.114955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2267 -2.1849 -0.6200 3.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0233 -108.8420 -98.7604 9.7684 2.0608 4.2222

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