GENERAL INFO

Title: 000231362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3O
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: -475.287865941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8490 5.4103 -2.5976 6.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6846 -61.0244 -62.8957 -11.7497 6.1354 -0.6593

JOB |

Energies

Energy Value Units
SCF Done: -475.287871918 Eh
Zero-point correction 0.193167 Eh
Thermal correction to Energy 0.205647 Eh
Thermal correction to Enthalpy 0.206591 Eh
Thermal correction to Gibbs Free Energy 0.153640 Eh
Sum of electronic and zero-point Energies -475.094705 Eh
Sum of electronic and thermal Energies -475.082225 Eh
Sum of electronic and thermal Enthalpies -475.081281 Eh
Sum of electronic and thermal Free Energies -475.134232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5128 5.6046 2.3953 6.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3868 -63.3063 -62.7018 11.5321 6.0935 0.2648

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