GENERAL INFO

Title: 000274651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO5
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: -853.227845395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8263 -0.3440 -2.7172 4.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0935 -101.6051 -98.7408 -3.4191 4.3059 3.4652

JOB |

Energies

Energy Value Units
SCF Done: -853.227836819 Eh
Zero-point correction 0.162338 Eh
Thermal correction to Energy 0.176730 Eh
Thermal correction to Enthalpy 0.177674 Eh
Thermal correction to Gibbs Free Energy 0.119852 Eh
Sum of electronic and zero-point Energies -853.065499 Eh
Sum of electronic and thermal Energies -853.051107 Eh
Sum of electronic and thermal Enthalpies -853.050163 Eh
Sum of electronic and thermal Free Energies -853.107985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6959 -0.3155 -2.8953 4.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9242 -101.7281 -98.7378 -3.8475 3.3737 3.3785

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