GENERAL INFO

Title: 000253696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
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: -779.191803247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2056 -1.8288 0.8825 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2321 -92.8121 -93.7252 -5.9362 2.1552 3.4763

JOB |

Energies

Energy Value Units
SCF Done: -779.191798094 Eh
Zero-point correction 0.179912 Eh
Thermal correction to Energy 0.194452 Eh
Thermal correction to Enthalpy 0.195396 Eh
Thermal correction to Gibbs Free Energy 0.136752 Eh
Sum of electronic and zero-point Energies -779.011886 Eh
Sum of electronic and thermal Energies -778.997346 Eh
Sum of electronic and thermal Enthalpies -778.996402 Eh
Sum of electronic and thermal Free Energies -779.055046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2148 2.0200 0.1968 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0786 -95.2175 -91.3267 -6.5972 -0.3037 -2.7089

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