GENERAL INFO

Title: 000186378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110462
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: -457.032480970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2363 -1.5187 -1.7997 2.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0637 -60.9511 -60.2142 -0.6643 0.4107 -7.5857

JOB |

Energies

Energy Value Units
SCF Done: -457.032518415 Eh
Zero-point correction 0.175384 Eh
Thermal correction to Energy 0.186320 Eh
Thermal correction to Enthalpy 0.187264 Eh
Thermal correction to Gibbs Free Energy 0.138936 Eh
Sum of electronic and zero-point Energies -456.857134 Eh
Sum of electronic and thermal Energies -456.846198 Eh
Sum of electronic and thermal Enthalpies -456.845254 Eh
Sum of electronic and thermal Free Energies -456.893583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8664 -2.4817 0.4047 2.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5245 -68.0007 -52.8725 2.8998 0.3966 0.8341

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