GENERAL INFO

Title: 000008017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 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: -265.340974378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5900 -1.9651 -1.3429 2.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2280 -33.0405 -30.0978 -4.3295 3.6357 -0.1208

JOB |

Energies

Energy Value Units
SCF Done: -265.340967134 Eh
Zero-point correction 0.111036 Eh
Thermal correction to Energy 0.118023 Eh
Thermal correction to Enthalpy 0.118967 Eh
Thermal correction to Gibbs Free Energy 0.080697 Eh
Sum of electronic and zero-point Energies -265.229931 Eh
Sum of electronic and thermal Energies -265.222944 Eh
Sum of electronic and thermal Enthalpies -265.222000 Eh
Sum of electronic and thermal Free Energies -265.260270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6196 2.0679 -1.1632 2.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7753 -33.2353 -30.6466 -3.9062 -3.5775 -0.1170

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