GENERAL INFO

Title: 000153544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 3 O 2
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: -550.411537941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2139 0.2816 -0.0013 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6529 -73.4267 -65.6971 -10.9074 -0.3706 -0.3108

JOB |

Energies

Energy Value Units
SCF Done: -550.411529060 Eh
Zero-point correction 0.196177 Eh
Thermal correction to Energy 0.209192 Eh
Thermal correction to Enthalpy 0.210136 Eh
Thermal correction to Gibbs Free Energy 0.157397 Eh
Sum of electronic and zero-point Energies -550.215352 Eh
Sum of electronic and thermal Energies -550.202337 Eh
Sum of electronic and thermal Enthalpies -550.201393 Eh
Sum of electronic and thermal Free Energies -550.254132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2217 0.2119 -0.0009 2.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2485 -74.1057 -65.6849 -10.6943 0.0018 -0.0010

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