GENERAL INFO

Title: 000032112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19779
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: -987.135844075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5786 -5.8088 -0.8530 6.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8583 -104.0347 -110.1952 11.9655 4.5587 4.3682

JOB |

Energies

Energy Value Units
SCF Done: -987.135823237 Eh
Zero-point correction 0.249318 Eh
Thermal correction to Energy 0.268459 Eh
Thermal correction to Enthalpy 0.269403 Eh
Thermal correction to Gibbs Free Energy 0.198678 Eh
Sum of electronic and zero-point Energies -986.886505 Eh
Sum of electronic and thermal Energies -986.867364 Eh
Sum of electronic and thermal Enthalpies -986.866420 Eh
Sum of electronic and thermal Free Energies -986.937145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5186 5.9054 0.1384 6.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2803 -101.9502 -111.5601 10.9161 0.3774 -3.4938

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