GENERAL INFO

Title: 000119111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89259
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: -339.276329835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9969 2.6500 2.3075 3.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4934 -32.4733 -34.7571 0.7018 -1.1984 -0.2060

JOB |

Energies

Energy Value Units
SCF Done: -339.276340380 Eh
Zero-point correction 0.091899 Eh
Thermal correction to Energy 0.098699 Eh
Thermal correction to Enthalpy 0.099643 Eh
Thermal correction to Gibbs Free Energy 0.061363 Eh
Sum of electronic and zero-point Energies -339.184441 Eh
Sum of electronic and thermal Energies -339.177642 Eh
Sum of electronic and thermal Enthalpies -339.176698 Eh
Sum of electronic and thermal Free Energies -339.214977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6837 -2.1946 1.1500 3.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1048 -43.4394 -34.6424 -2.1322 -0.5988 -2.2470

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