GENERAL INFO

Title: 000048131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -457.105440907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 2.1940 -0.2369 2.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7785 -54.8401 -58.0022 -6.0023 1.2698 1.6368

JOB |

Energies

Energy Value Units
SCF Done: -457.105434285 Eh
Zero-point correction 0.177075 Eh
Thermal correction to Energy 0.188106 Eh
Thermal correction to Enthalpy 0.189050 Eh
Thermal correction to Gibbs Free Energy 0.139269 Eh
Sum of electronic and zero-point Energies -456.928360 Eh
Sum of electronic and thermal Energies -456.917328 Eh
Sum of electronic and thermal Enthalpies -456.916384 Eh
Sum of electronic and thermal Free Energies -456.966166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7007 -1.9331 -0.9931 2.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0553 -57.6024 -55.9211 5.4996 1.6165 1.5500

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