GENERAL INFO

Title: 000108603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 2 O 1
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: -264.130867229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5604 1.6944 0.0045 3.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5521 -28.4447 -32.4040 -3.6103 -0.0026 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -264.130864011 Eh
Zero-point correction 0.087276 Eh
Thermal correction to Energy 0.092809 Eh
Thermal correction to Enthalpy 0.093753 Eh
Thermal correction to Gibbs Free Energy 0.059185 Eh
Sum of electronic and zero-point Energies -264.043588 Eh
Sum of electronic and thermal Energies -264.038055 Eh
Sum of electronic and thermal Enthalpies -264.037111 Eh
Sum of electronic and thermal Free Energies -264.071679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5982 1.6358 0.0043 3.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9513 -28.3567 -32.4040 -3.8765 -0.0009 -0.0046

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