GENERAL INFO

Title: 000297121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO5
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: -740.105374350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4547 -1.5323 -0.8780 7.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9249 -68.3436 -81.7801 11.6856 2.4803 -0.4439

JOB |

Energies

Energy Value Units
SCF Done: -740.105378166 Eh
Zero-point correction 0.165929 Eh
Thermal correction to Energy 0.178910 Eh
Thermal correction to Enthalpy 0.179854 Eh
Thermal correction to Gibbs Free Energy 0.126258 Eh
Sum of electronic and zero-point Energies -739.939449 Eh
Sum of electronic and thermal Energies -739.926469 Eh
Sum of electronic and thermal Enthalpies -739.925524 Eh
Sum of electronic and thermal Free Energies -739.979121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5890 -1.0480 -0.0015 7.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8347 -67.0719 -81.4123 -10.9204 -0.0478 0.0128

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