GENERAL INFO

Title: 000265274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.418163579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5085 1.8264 -0.9453 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4069 -73.8763 -86.9880 -5.2427 5.7837 2.2949

JOB |

Energies

Energy Value Units
SCF Done: -742.418154923 Eh
Zero-point correction 0.197855 Eh
Thermal correction to Energy 0.212429 Eh
Thermal correction to Enthalpy 0.213373 Eh
Thermal correction to Gibbs Free Energy 0.153821 Eh
Sum of electronic and zero-point Energies -742.220300 Eh
Sum of electronic and thermal Energies -742.205726 Eh
Sum of electronic and thermal Enthalpies -742.204782 Eh
Sum of electronic and thermal Free Energies -742.264334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5914 1.7803 0.6861 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7103 -73.6433 -88.1715 4.9942 6.0215 -2.3195

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