GENERAL INFO

Title: 000166854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -262.933987161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5427 -3.5527 -0.0484 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1293 -30.8033 -27.7131 1.6424 0.7835 -0.6695

JOB |

Energies

Energy Value Units
SCF Done: -262.933984605 Eh
Zero-point correction 0.065754 Eh
Thermal correction to Energy 0.070284 Eh
Thermal correction to Enthalpy 0.071228 Eh
Thermal correction to Gibbs Free Energy 0.038238 Eh
Sum of electronic and zero-point Energies -262.868231 Eh
Sum of electronic and thermal Energies -262.863701 Eh
Sum of electronic and thermal Enthalpies -262.862757 Eh
Sum of electronic and thermal Free Energies -262.895746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4490 2.6821 -0.0031 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7613 -31.8808 -27.5051 1.3629 0.0154 -0.0315

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