GENERAL INFO

Title: 000040185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25785
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: -457.027242928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1305 -3.0581 -0.3886 5.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9620 -50.7835 -58.8886 0.7146 13.3414 1.2821

JOB |

Energies

Energy Value Units
SCF Done: -457.027235242 Eh
Zero-point correction 0.175307 Eh
Thermal correction to Energy 0.186499 Eh
Thermal correction to Enthalpy 0.187443 Eh
Thermal correction to Gibbs Free Energy 0.137121 Eh
Sum of electronic and zero-point Energies -456.851928 Eh
Sum of electronic and thermal Energies -456.840736 Eh
Sum of electronic and thermal Enthalpies -456.839792 Eh
Sum of electronic and thermal Free Energies -456.890114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2139 0.5913 2.9084 5.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3747 -54.7488 -53.4071 10.9345 -1.7689 2.5321

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