GENERAL INFO

Title: 000251505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO4
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: -666.261349241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 -2.0708 1.9208 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5216 -87.9741 -74.6863 -0.7490 -1.3774 8.2697

JOB |

Energies

Energy Value Units
SCF Done: -666.261335793 Eh
Zero-point correction 0.181173 Eh
Thermal correction to Energy 0.196426 Eh
Thermal correction to Enthalpy 0.197370 Eh
Thermal correction to Gibbs Free Energy 0.137266 Eh
Sum of electronic and zero-point Energies -666.080163 Eh
Sum of electronic and thermal Energies -666.064910 Eh
Sum of electronic and thermal Enthalpies -666.063966 Eh
Sum of electronic and thermal Free Energies -666.124070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0861 -0.5129 -2.7773 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8705 -74.8768 -87.5648 3.0517 1.7085 -8.2532

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