GENERAL INFO

Title: 000259320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3O3
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: -704.111730868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1203 5.9038 -0.5335 5.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7756 -84.9419 -76.9996 1.8364 3.4558 1.1298

JOB |

Energies

Energy Value Units
SCF Done: -704.111753478 Eh
Zero-point correction 0.259830 Eh
Thermal correction to Energy 0.276661 Eh
Thermal correction to Enthalpy 0.277605 Eh
Thermal correction to Gibbs Free Energy 0.212227 Eh
Sum of electronic and zero-point Energies -703.851924 Eh
Sum of electronic and thermal Energies -703.835093 Eh
Sum of electronic and thermal Enthalpies -703.834149 Eh
Sum of electronic and thermal Free Energies -703.899527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2328 5.4639 2.2911 5.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8907 -83.8339 -77.4165 -0.7217 3.1211 -2.2807

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