GENERAL INFO

Title: 000134701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -474.090495749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3949 1.0752 -2.0287 5.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5580 -49.0352 -62.7832 1.0683 -4.3593 -1.2928

JOB |

Energies

Energy Value Units
SCF Done: -474.090491108 Eh
Zero-point correction 0.173403 Eh
Thermal correction to Energy 0.183922 Eh
Thermal correction to Enthalpy 0.184866 Eh
Thermal correction to Gibbs Free Energy 0.137868 Eh
Sum of electronic and zero-point Energies -473.917088 Eh
Sum of electronic and thermal Energies -473.906569 Eh
Sum of electronic and thermal Enthalpies -473.905625 Eh
Sum of electronic and thermal Free Energies -473.952623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0180 -2.4378 1.8040 5.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5825 -49.2641 -63.3061 2.4808 3.6107 -0.8741

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