GENERAL INFO

Title: 000023471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16046
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: -381.891769855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1841 -4.0247 -0.7981 4.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2410 -51.8830 -48.9760 8.4833 1.8653 -1.1728

JOB |

Energies

Energy Value Units
SCF Done: -381.891713050 Eh
Zero-point correction 0.170415 Eh
Thermal correction to Energy 0.180795 Eh
Thermal correction to Enthalpy 0.181740 Eh
Thermal correction to Gibbs Free Energy 0.133355 Eh
Sum of electronic and zero-point Energies -381.721298 Eh
Sum of electronic and thermal Energies -381.710918 Eh
Sum of electronic and thermal Enthalpies -381.709973 Eh
Sum of electronic and thermal Free Energies -381.758358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0760 4.1587 0.0004 4.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9308 -53.0487 -48.6423 8.9682 0.0079 -0.0007

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