GENERAL INFO

Title: 000269990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173996
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: -666.283151153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4019 2.8463 -0.2107 3.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3777 -71.4325 -81.4115 -1.2071 -1.5437 -0.6638

JOB |

Energies

Energy Value Units
SCF Done: -666.283135021 Eh
Zero-point correction 0.186338 Eh
Thermal correction to Energy 0.199387 Eh
Thermal correction to Enthalpy 0.200331 Eh
Thermal correction to Gibbs Free Energy 0.145503 Eh
Sum of electronic and zero-point Energies -666.096797 Eh
Sum of electronic and thermal Energies -666.083748 Eh
Sum of electronic and thermal Enthalpies -666.082804 Eh
Sum of electronic and thermal Free Energies -666.137632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2453 2.9365 -0.5024 3.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4598 -71.6623 -81.1629 -0.9947 -0.8474 -1.9375

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