GENERAL INFO

Title: 000257615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O6
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: -987.215192312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9044 -2.9036 0.3635 4.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4438 -122.1757 -118.3520 -5.9501 -1.0663 8.3029

JOB |

Energies

Energy Value Units
SCF Done: -987.215208725 Eh
Zero-point correction 0.251400 Eh
Thermal correction to Energy 0.269889 Eh
Thermal correction to Enthalpy 0.270833 Eh
Thermal correction to Gibbs Free Energy 0.203858 Eh
Sum of electronic and zero-point Energies -986.963809 Eh
Sum of electronic and thermal Energies -986.945320 Eh
Sum of electronic and thermal Enthalpies -986.944376 Eh
Sum of electronic and thermal Free Energies -987.011351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8816 -2.6318 -1.3302 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3024 -128.3756 -111.0615 -3.2641 -6.8269 3.7948

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