GENERAL INFO

Title: 000192755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -455.951031432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8695 0.4823 0.5623 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2322 -53.7307 -61.7208 -7.0595 -11.1323 -3.1624

JOB |

Energies

Energy Value Units
SCF Done: -455.951030248 Eh
Zero-point correction 0.155353 Eh
Thermal correction to Energy 0.165907 Eh
Thermal correction to Enthalpy 0.166851 Eh
Thermal correction to Gibbs Free Energy 0.118390 Eh
Sum of electronic and zero-point Energies -455.795678 Eh
Sum of electronic and thermal Energies -455.785124 Eh
Sum of electronic and thermal Enthalpies -455.784179 Eh
Sum of electronic and thermal Free Energies -455.832641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9328 -0.2180 -0.0896 3.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8131 -57.4626 -53.9276 -13.6819 3.8581 2.9830

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