GENERAL INFO

Title: 000005007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5
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: -702.169487060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5525 -0.7435 0.4821 1.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2324 -96.0960 -94.4869 -6.0412 0.4109 3.0965

JOB |

Energies

Energy Value Units
SCF Done: -702.169446127 Eh
Zero-point correction 0.279293 Eh
Thermal correction to Energy 0.293364 Eh
Thermal correction to Enthalpy 0.294308 Eh
Thermal correction to Gibbs Free Energy 0.239138 Eh
Sum of electronic and zero-point Energies -701.890153 Eh
Sum of electronic and thermal Energies -701.876082 Eh
Sum of electronic and thermal Enthalpies -701.875138 Eh
Sum of electronic and thermal Free Energies -701.930308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5386 -0.7554 0.5073 1.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3746 -96.1551 -94.5895 -5.8995 0.3912 3.1793

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