GENERAL INFO

Title: 000034647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 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: -779.756242778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7717 3.4404 -0.0594 3.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2634 -103.5684 -104.4313 5.5457 0.9064 -0.1052

JOB |

Energies

Energy Value Units
SCF Done: -779.756222551 Eh
Zero-point correction 0.322431 Eh
Thermal correction to Energy 0.342121 Eh
Thermal correction to Enthalpy 0.343065 Eh
Thermal correction to Gibbs Free Energy 0.272356 Eh
Sum of electronic and zero-point Energies -779.433792 Eh
Sum of electronic and thermal Energies -779.414102 Eh
Sum of electronic and thermal Enthalpies -779.413157 Eh
Sum of electronic and thermal Free Energies -779.483866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6031 3.4726 -0.1286 3.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8643 -104.6596 -104.4327 4.8855 0.6746 -0.1667

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