GENERAL INFO

Title: 000150749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99748
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: -455.835989809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6008 1.6341 0.1295 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3779 -57.0093 -58.9222 -8.6152 -10.3893 -8.2234

JOB |

Energies

Energy Value Units
SCF Done: -455.835985634 Eh
Zero-point correction 0.151183 Eh
Thermal correction to Energy 0.162269 Eh
Thermal correction to Enthalpy 0.163213 Eh
Thermal correction to Gibbs Free Energy 0.111878 Eh
Sum of electronic and zero-point Energies -455.684803 Eh
Sum of electronic and thermal Energies -455.673717 Eh
Sum of electronic and thermal Enthalpies -455.672773 Eh
Sum of electronic and thermal Free Energies -455.724107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8160 0.9190 1.0521 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8197 -58.4331 -50.7641 13.7831 -1.7740 0.5064

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