GENERAL INFO

Title: 000020120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15065
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: -339.252203972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4996 0.0776 0.0406 5.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8798 -36.0131 -34.8726 0.0407 -0.6835 -0.0366

JOB |

Energies

Energy Value Units
SCF Done: -339.252203118 Eh
Zero-point correction 0.091579 Eh
Thermal correction to Energy 0.098806 Eh
Thermal correction to Enthalpy 0.099750 Eh
Thermal correction to Gibbs Free Energy 0.059561 Eh
Sum of electronic and zero-point Energies -339.160624 Eh
Sum of electronic and thermal Energies -339.153397 Eh
Sum of electronic and thermal Enthalpies -339.152453 Eh
Sum of electronic and thermal Free Energies -339.192642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5000 0.0014 0.0551 5.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9654 -36.0139 -34.8774 -0.0017 0.1683 0.0108

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