GENERAL INFO

Title: 000149837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 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: -851.911474715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1183 -0.4209 0.0075 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6463 -83.0498 -95.6175 -5.4202 -0.0123 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -851.911475407 Eh
Zero-point correction 0.140781 Eh
Thermal correction to Energy 0.153384 Eh
Thermal correction to Enthalpy 0.154328 Eh
Thermal correction to Gibbs Free Energy 0.101038 Eh
Sum of electronic and zero-point Energies -851.770695 Eh
Sum of electronic and thermal Energies -851.758091 Eh
Sum of electronic and thermal Enthalpies -851.757147 Eh
Sum of electronic and thermal Free Energies -851.810437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1158 -0.4273 0.0075 1.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5810 -83.0034 -95.6175 -5.0340 -0.0120 -0.0062

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