GENERAL INFO

Title: 000074489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -475.302193797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2705 -0.9302 -1.8170 5.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1269 -51.0079 -63.5419 -3.7146 -2.8861 -1.8839

JOB |

Energies

Energy Value Units
SCF Done: -475.302193660 Eh
Zero-point correction 0.197039 Eh
Thermal correction to Energy 0.207890 Eh
Thermal correction to Enthalpy 0.208834 Eh
Thermal correction to Gibbs Free Energy 0.160180 Eh
Sum of electronic and zero-point Energies -475.105155 Eh
Sum of electronic and thermal Energies -475.094304 Eh
Sum of electronic and thermal Enthalpies -475.093360 Eh
Sum of electronic and thermal Free Energies -475.142014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2867 0.9426 1.7625 5.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2631 -51.0155 -63.5607 3.9611 2.9885 -1.7537

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