GENERAL INFO

Title: 000212045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO5
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: -817.541646997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0606 2.6946 2.4881 3.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5842 -81.8854 -97.4639 25.0957 4.8997 4.8310

JOB |

Energies

Energy Value Units
SCF Done: -817.541629878 Eh
Zero-point correction 0.203218 Eh
Thermal correction to Energy 0.217593 Eh
Thermal correction to Enthalpy 0.218537 Eh
Thermal correction to Gibbs Free Energy 0.162783 Eh
Sum of electronic and zero-point Energies -817.338412 Eh
Sum of electronic and thermal Energies -817.324037 Eh
Sum of electronic and thermal Enthalpies -817.323093 Eh
Sum of electronic and thermal Free Energies -817.378847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2107 2.5432 -2.5776 3.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9921 -83.6536 -97.5553 -25.0091 5.7514 -4.5284

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