GENERAL INFO

Title: 000214966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N3O
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: -553.788016042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7831 -0.6435 2.4936 3.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6939 -65.5456 -78.8384 -2.0239 0.7869 2.7765

JOB |

Energies

Energy Value Units
SCF Done: -553.788006913 Eh
Zero-point correction 0.252634 Eh
Thermal correction to Energy 0.265437 Eh
Thermal correction to Enthalpy 0.266381 Eh
Thermal correction to Gibbs Free Energy 0.212294 Eh
Sum of electronic and zero-point Energies -553.535373 Eh
Sum of electronic and thermal Energies -553.522570 Eh
Sum of electronic and thermal Enthalpies -553.521626 Eh
Sum of electronic and thermal Free Energies -553.575713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8956 0.8943 2.2794 3.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9134 -66.5184 -77.5094 -3.0248 -1.2849 -4.7049

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