GENERAL INFO

Title: 000240629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149483
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: -987.234315426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -6.1526 0.1415 6.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8562 -115.8095 -110.6206 0.4615 18.2070 0.0882

JOB |

Energies

Energy Value Units
SCF Done: -987.234293128 Eh
Zero-point correction 0.248289 Eh
Thermal correction to Energy 0.268790 Eh
Thermal correction to Enthalpy 0.269734 Eh
Thermal correction to Gibbs Free Energy 0.193256 Eh
Sum of electronic and zero-point Energies -986.986004 Eh
Sum of electronic and thermal Energies -986.965503 Eh
Sum of electronic and thermal Enthalpies -986.964559 Eh
Sum of electronic and thermal Free Energies -987.041037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 6.1543 0.0006 6.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1639 -115.6694 -108.3114 -0.0046 -15.5048 -0.0165

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