GENERAL INFO

Title: 000276868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174409
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: -742.410366352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8147 0.6882 1.9148 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6228 -81.2008 -96.7672 -4.9926 2.5624 -0.2406

JOB |

Energies

Energy Value Units
SCF Done: -742.410332155 Eh
Zero-point correction 0.195014 Eh
Thermal correction to Energy 0.210715 Eh
Thermal correction to Enthalpy 0.211659 Eh
Thermal correction to Gibbs Free Energy 0.150159 Eh
Sum of electronic and zero-point Energies -742.215318 Eh
Sum of electronic and thermal Energies -742.199618 Eh
Sum of electronic and thermal Enthalpies -742.198673 Eh
Sum of electronic and thermal Free Energies -742.260173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9911 -0.9867 -1.6871 2.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6161 -82.2014 -95.2625 2.4327 -5.9097 -2.8458

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