GENERAL INFO

Title: 000084227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 2 O 2
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: -339.319145996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4404 -0.6492 1.0305 1.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9408 -40.9445 -34.6468 -3.1070 -3.1380 -1.3264

JOB |

Energies

Energy Value Units
SCF Done: -339.319153560 Eh
Zero-point correction 0.092767 Eh
Thermal correction to Energy 0.099865 Eh
Thermal correction to Enthalpy 0.100809 Eh
Thermal correction to Gibbs Free Energy 0.061565 Eh
Sum of electronic and zero-point Energies -339.226387 Eh
Sum of electronic and thermal Energies -339.219289 Eh
Sum of electronic and thermal Enthalpies -339.218344 Eh
Sum of electronic and thermal Free Energies -339.257588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4799 -0.3201 1.1596 1.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6668 -41.3143 -34.8662 -3.5578 -1.5598 0.5635

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