GENERAL INFO

Title: 000138784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 5
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: -720.618293557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7477 -2.8631 -1.6038 3.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2733 -68.3635 -80.6833 -4.8993 -20.0774 -0.2684

JOB |

Energies

Energy Value Units
SCF Done: -720.618366544 Eh
Zero-point correction 0.196652 Eh
Thermal correction to Energy 0.210834 Eh
Thermal correction to Enthalpy 0.211778 Eh
Thermal correction to Gibbs Free Energy 0.154014 Eh
Sum of electronic and zero-point Energies -720.421715 Eh
Sum of electronic and thermal Energies -720.407532 Eh
Sum of electronic and thermal Enthalpies -720.406588 Eh
Sum of electronic and thermal Free Energies -720.464353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7059 0.5901 3.2509 3.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4920 -76.3353 -69.8398 -16.3359 -10.9539 -2.8329

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