GENERAL INFO

Title: 000093187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59450
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: -263.005246721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3013 2.1551 -0.0008 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6665 -32.7329 -30.5526 -5.3484 0.0033 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -263.005248357 Eh
Zero-point correction 0.066278 Eh
Thermal correction to Energy 0.071494 Eh
Thermal correction to Enthalpy 0.072438 Eh
Thermal correction to Gibbs Free Energy 0.038014 Eh
Sum of electronic and zero-point Energies -262.938971 Eh
Sum of electronic and thermal Energies -262.933754 Eh
Sum of electronic and thermal Enthalpies -262.932810 Eh
Sum of electronic and thermal Free Energies -262.967234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4250 -2.1341 0.0012 2.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1307 -33.2921 -30.5527 4.4221 -0.0060 -0.0019

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