GENERAL INFO

Title: 000100533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -948.011695617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9018 -2.0245 -1.5552 5.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6285 -103.5139 -104.4470 11.2545 0.4382 0.0322

JOB |

Energies

Energy Value Units
SCF Done: -948.011675013 Eh
Zero-point correction 0.223939 Eh
Thermal correction to Energy 0.240837 Eh
Thermal correction to Enthalpy 0.241781 Eh
Thermal correction to Gibbs Free Energy 0.178610 Eh
Sum of electronic and zero-point Energies -947.787736 Eh
Sum of electronic and thermal Energies -947.770838 Eh
Sum of electronic and thermal Enthalpies -947.769894 Eh
Sum of electronic and thermal Free Energies -947.833065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8562 2.1771 1.4909 5.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8674 -103.0858 -104.6533 -10.5774 0.2280 -0.2012

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