GENERAL INFO

Title: 000228585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO4
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: -664.970449924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 -1.8457 0.0123 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1395 -79.7770 -73.7933 -17.4596 0.1216 0.0606

JOB |

Energies

Energy Value Units
SCF Done: -664.970443146 Eh
Zero-point correction 0.161348 Eh
Thermal correction to Energy 0.174163 Eh
Thermal correction to Enthalpy 0.175107 Eh
Thermal correction to Gibbs Free Energy 0.120193 Eh
Sum of electronic and zero-point Energies -664.809095 Eh
Sum of electronic and thermal Energies -664.796280 Eh
Sum of electronic and thermal Enthalpies -664.795336 Eh
Sum of electronic and thermal Free Energies -664.850250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6519 1.8926 0.0004 2.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4204 -80.4978 -73.7929 17.7004 -0.0028 -0.0019

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