GENERAL INFO

Title: 000085396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -416.603400616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6712 -0.1787 0.0008 0.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6275 -50.5084 -45.5592 -10.6446 0.0412 0.0258

JOB |

Energies

Energy Value Units
SCF Done: -416.603379966 Eh
Zero-point correction 0.123779 Eh
Thermal correction to Energy 0.133157 Eh
Thermal correction to Enthalpy 0.134102 Eh
Thermal correction to Gibbs Free Energy 0.089043 Eh
Sum of electronic and zero-point Energies -416.479601 Eh
Sum of electronic and thermal Energies -416.470223 Eh
Sum of electronic and thermal Enthalpies -416.469278 Eh
Sum of electronic and thermal Free Energies -416.514337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6536 0.2349 -0.0008 0.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8560 -52.3310 -45.5590 -10.6902 -0.0014 0.0050

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