GENERAL INFO

Title: 000080519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50579
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: -339.335545558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 -0.8982 0.0009 1.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9523 -39.2317 -33.9845 1.5978 -0.0068 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -339.335544157 Eh
Zero-point correction 0.093480 Eh
Thermal correction to Energy 0.100858 Eh
Thermal correction to Enthalpy 0.101802 Eh
Thermal correction to Gibbs Free Energy 0.062138 Eh
Sum of electronic and zero-point Energies -339.242064 Eh
Sum of electronic and thermal Energies -339.234686 Eh
Sum of electronic and thermal Enthalpies -339.233742 Eh
Sum of electronic and thermal Free Energies -339.273407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5427 -0.9452 0.0005 1.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2157 -39.1858 -33.9844 2.3804 -0.0067 0.0024

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