GENERAL INFO

Title: 000078211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -383.116807304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0455 1.4595 -0.5418 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9085 -50.5857 -49.3179 -0.7801 10.7153 5.1612

JOB |

Energies

Energy Value Units
SCF Done: -383.116756161 Eh
Zero-point correction 0.195251 Eh
Thermal correction to Energy 0.206330 Eh
Thermal correction to Enthalpy 0.207274 Eh
Thermal correction to Gibbs Free Energy 0.157681 Eh
Sum of electronic and zero-point Energies -382.921506 Eh
Sum of electronic and thermal Energies -382.910426 Eh
Sum of electronic and thermal Enthalpies -382.909482 Eh
Sum of electronic and thermal Free Energies -382.959075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0588 1.3777 0.6861 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5447 -49.2985 -51.0496 -0.6924 10.7666 -5.1986

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