GENERAL INFO

Title: 000012715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 2 O 1
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: -381.994824529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5738 0.2411 -4.3204 4.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4974 -49.7895 -49.7018 4.1234 -7.3871 -2.8957

JOB |

Energies

Energy Value Units
SCF Done: -381.994840965 Eh
Zero-point correction 0.172651 Eh
Thermal correction to Energy 0.183012 Eh
Thermal correction to Enthalpy 0.183956 Eh
Thermal correction to Gibbs Free Energy 0.136237 Eh
Sum of electronic and zero-point Energies -381.822190 Eh
Sum of electronic and thermal Energies -381.811829 Eh
Sum of electronic and thermal Enthalpies -381.810885 Eh
Sum of electronic and thermal Free Energies -381.858604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4781 0.7224 -4.2781 4.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8497 -51.6784 -49.7985 0.6879 8.5790 0.1145

Report data Creative Commons License
This HTML file Creative Commons License