GENERAL INFO

Title: 000228173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13N3O
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: -437.242355709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4475 1.8188 -1.2305 4.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3057 -50.2320 -55.4941 -4.8715 2.1846 3.1777

JOB |

Energies

Energy Value Units
SCF Done: -437.242382019 Eh
Zero-point correction 0.189370 Eh
Thermal correction to Energy 0.200643 Eh
Thermal correction to Enthalpy 0.201587 Eh
Thermal correction to Gibbs Free Energy 0.151461 Eh
Sum of electronic and zero-point Energies -437.053012 Eh
Sum of electronic and thermal Energies -437.041739 Eh
Sum of electronic and thermal Enthalpies -437.040795 Eh
Sum of electronic and thermal Free Energies -437.090921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7369 0.9057 -1.1578 4.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1177 -48.5482 -55.6353 -2.2292 2.6533 2.2151

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