GENERAL INFO

Title: 000193170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -817.831815644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4828 0.4615 -1.8091 8.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0574 -103.2777 -106.9559 -0.0243 5.8623 6.4224

JOB |

Energies

Energy Value Units
SCF Done: -817.831821046 Eh
Zero-point correction 0.327458 Eh
Thermal correction to Energy 0.346562 Eh
Thermal correction to Enthalpy 0.347506 Eh
Thermal correction to Gibbs Free Energy 0.280051 Eh
Sum of electronic and zero-point Energies -817.504363 Eh
Sum of electronic and thermal Energies -817.485259 Eh
Sum of electronic and thermal Enthalpies -817.484315 Eh
Sum of electronic and thermal Free Energies -817.551770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4049 -1.6154 1.4848 8.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4849 -97.1751 -112.3352 -5.9302 2.9374 -0.0593

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