GENERAL INFO

Title: 000023506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16024
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: -455.820726385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7825 -0.0422 -1.0890 5.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6729 -53.4587 -52.3612 -0.0168 -1.6272 0.1264

JOB |

Energies

Energy Value Units
SCF Done: -455.820717016 Eh
Zero-point correction 0.156980 Eh
Thermal correction to Energy 0.165371 Eh
Thermal correction to Enthalpy 0.166315 Eh
Thermal correction to Gibbs Free Energy 0.123424 Eh
Sum of electronic and zero-point Energies -455.663737 Eh
Sum of electronic and thermal Energies -455.655346 Eh
Sum of electronic and thermal Enthalpies -455.654402 Eh
Sum of electronic and thermal Free Energies -455.697293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8326 0.0004 0.7806 5.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2458 -53.4710 -52.1756 0.0020 0.8608 -0.0010

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