GENERAL INFO

Title: 000152368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98790
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: -262.922461961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6822 -1.0398 -0.0004 3.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8563 -26.1504 -31.0546 0.4777 0.0001 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -262.922462071 Eh
Zero-point correction 0.064162 Eh
Thermal correction to Energy 0.069480 Eh
Thermal correction to Enthalpy 0.070424 Eh
Thermal correction to Gibbs Free Energy 0.036140 Eh
Sum of electronic and zero-point Energies -262.858301 Eh
Sum of electronic and thermal Energies -262.852982 Eh
Sum of electronic and thermal Enthalpies -262.852038 Eh
Sum of electronic and thermal Free Energies -262.886322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6832 1.0364 0.0003 3.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9651 -26.2005 -31.0546 0.5756 0.0004 -0.0001

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