GENERAL INFO

Title: 000126858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 4
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: -645.429482699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9243 0.0153 1.8341 5.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8946 -70.0914 -72.6206 -11.5331 -3.8048 -3.5823

JOB |

Energies

Energy Value Units
SCF Done: -645.429489271 Eh
Zero-point correction 0.192274 Eh
Thermal correction to Energy 0.204799 Eh
Thermal correction to Enthalpy 0.205744 Eh
Thermal correction to Gibbs Free Energy 0.153952 Eh
Sum of electronic and zero-point Energies -645.237216 Eh
Sum of electronic and thermal Energies -645.224690 Eh
Sum of electronic and thermal Enthalpies -645.223746 Eh
Sum of electronic and thermal Free Energies -645.275537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9268 0.3720 -1.7891 5.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6486 -70.4909 -73.1756 11.2256 5.0626 -3.5817

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