GENERAL INFO

Title: 000027827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18261
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: -339.221926536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8543 2.6618 0.5257 3.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8146 -31.9770 -36.3461 5.2334 -3.1262 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -339.221909772 Eh
Zero-point correction 0.089426 Eh
Thermal correction to Energy 0.096912 Eh
Thermal correction to Enthalpy 0.097856 Eh
Thermal correction to Gibbs Free Energy 0.058047 Eh
Sum of electronic and zero-point Energies -339.132484 Eh
Sum of electronic and thermal Energies -339.124998 Eh
Sum of electronic and thermal Enthalpies -339.124054 Eh
Sum of electronic and thermal Free Energies -339.163863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0402 -3.5893 1.2424 3.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3461 -41.1733 -35.8178 -1.3433 1.4899 -1.4694

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