GENERAL INFO

Title: 000067157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -437.579976189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2733 2.6334 0.6852 5.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5865 -48.3601 -46.9309 -0.9479 -0.5783 -0.8257

JOB |

Energies

Energy Value Units
SCF Done: -437.579958699 Eh
Zero-point correction 0.202806 Eh
Thermal correction to Energy 0.214288 Eh
Thermal correction to Enthalpy 0.215233 Eh
Thermal correction to Gibbs Free Energy 0.165162 Eh
Sum of electronic and zero-point Energies -437.377153 Eh
Sum of electronic and thermal Energies -437.365670 Eh
Sum of electronic and thermal Enthalpies -437.364726 Eh
Sum of electronic and thermal Free Energies -437.414797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0605 -2.7784 0.0644 5.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0569 -48.6343 -46.5781 1.0389 0.5686 0.0775

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