GENERAL INFO

Title: 000081934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52606
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: -339.328274775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9554 -3.0792 -0.6803 3.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2288 -33.9597 -35.6457 -6.7983 3.4810 2.4054

JOB |

Energies

Energy Value Units
SCF Done: -339.328269657 Eh
Zero-point correction 0.092569 Eh
Thermal correction to Energy 0.099561 Eh
Thermal correction to Enthalpy 0.100505 Eh
Thermal correction to Gibbs Free Energy 0.062230 Eh
Sum of electronic and zero-point Energies -339.235701 Eh
Sum of electronic and thermal Energies -339.228708 Eh
Sum of electronic and thermal Enthalpies -339.227764 Eh
Sum of electronic and thermal Free Energies -339.266040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5750 3.3322 -0.4287 3.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2296 -35.6130 -36.4040 -6.1891 -2.8855 -2.8860

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