GENERAL INFO

Title: 000016070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: -477.632016218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 -0.6109 2.2673 2.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3539 -64.5586 -62.7482 -5.8520 3.1634 -3.9820

JOB |

Energies

Energy Value Units
SCF Done: -477.632007763 Eh
Zero-point correction 0.239227 Eh
Thermal correction to Energy 0.253061 Eh
Thermal correction to Enthalpy 0.254006 Eh
Thermal correction to Gibbs Free Energy 0.197856 Eh
Sum of electronic and zero-point Energies -477.392781 Eh
Sum of electronic and thermal Energies -477.378946 Eh
Sum of electronic and thermal Enthalpies -477.378002 Eh
Sum of electronic and thermal Free Energies -477.434152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1408 0.6256 -2.2601 2.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1998 -64.5246 -62.8256 5.9844 -2.8563 -3.7931

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