GENERAL INFO

Title: 000156807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 6
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: -987.093291183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3527 3.2074 2.7698 4.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1811 -110.7646 -106.5609 10.5010 7.8346 -1.2276

JOB |

Energies

Energy Value Units
SCF Done: -987.093305800 Eh
Zero-point correction 0.248221 Eh
Thermal correction to Energy 0.266972 Eh
Thermal correction to Enthalpy 0.267916 Eh
Thermal correction to Gibbs Free Energy 0.199152 Eh
Sum of electronic and zero-point Energies -986.845085 Eh
Sum of electronic and thermal Energies -986.826334 Eh
Sum of electronic and thermal Enthalpies -986.825390 Eh
Sum of electronic and thermal Free Energies -986.894154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4006 3.1760 2.7993 4.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0890 -110.5846 -106.9089 10.2997 7.6054 -1.3797

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