GENERAL INFO

Title: 000030926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20497
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: -264.163147509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1553 0.6120 -0.0001 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3358 -28.5502 -32.4869 -1.7588 -0.0058 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -264.163134019 Eh
Zero-point correction 0.087041 Eh
Thermal correction to Energy 0.093838 Eh
Thermal correction to Enthalpy 0.094782 Eh
Thermal correction to Gibbs Free Energy 0.056501 Eh
Sum of electronic and zero-point Energies -264.076093 Eh
Sum of electronic and thermal Energies -264.069296 Eh
Sum of electronic and thermal Enthalpies -264.068352 Eh
Sum of electronic and thermal Free Energies -264.106633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1956 0.4466 -0.0005 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.1345 -28.8149 -32.4867 -1.0917 -0.0025 -0.0003

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