GENERAL INFO

Title: 000188988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -511.196698929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9529 -1.9157 0.0219 3.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2717 -57.2504 -66.8579 4.8469 -2.7011 -1.3389

JOB |

Energies

Energy Value Units
SCF Done: -511.196728933 Eh
Zero-point correction 0.170019 Eh
Thermal correction to Energy 0.181831 Eh
Thermal correction to Enthalpy 0.182775 Eh
Thermal correction to Gibbs Free Energy 0.131024 Eh
Sum of electronic and zero-point Energies -511.026710 Eh
Sum of electronic and thermal Energies -511.014898 Eh
Sum of electronic and thermal Enthalpies -511.013954 Eh
Sum of electronic and thermal Free Energies -511.065705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8723 2.0249 -0.1973 3.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0851 -58.1753 -66.6501 -4.3967 2.9229 -1.8948

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