GENERAL INFO

Title: 000124558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90708
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: -455.904718743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3821 1.7307 -1.8528 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0456 -54.0677 -55.5237 4.1572 5.4579 -1.5567

JOB |

Energies

Energy Value Units
SCF Done: -455.904731197 Eh
Zero-point correction 0.156518 Eh
Thermal correction to Energy 0.165886 Eh
Thermal correction to Enthalpy 0.166830 Eh
Thermal correction to Gibbs Free Energy 0.121380 Eh
Sum of electronic and zero-point Energies -455.748213 Eh
Sum of electronic and thermal Energies -455.738846 Eh
Sum of electronic and thermal Enthalpies -455.737901 Eh
Sum of electronic and thermal Free Energies -455.783352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4026 -1.9690 -1.5917 2.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6929 -53.8289 -56.0728 3.4198 -5.6714 1.5411

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