GENERAL INFO

Title: 000043354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -740.209319528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9781 -0.3202 -0.2003 4.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1146 -118.6037 -105.1284 9.7521 -0.2042 0.5644

JOB |

Energies

Energy Value Units
SCF Done: -740.209262045 Eh
Zero-point correction 0.278376 Eh
Thermal correction to Energy 0.296163 Eh
Thermal correction to Enthalpy 0.297107 Eh
Thermal correction to Gibbs Free Energy 0.230681 Eh
Sum of electronic and zero-point Energies -739.930887 Eh
Sum of electronic and thermal Energies -739.913099 Eh
Sum of electronic and thermal Enthalpies -739.912155 Eh
Sum of electronic and thermal Free Energies -739.978581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9918 0.0359 -0.0862 4.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3871 -119.8926 -105.1155 -8.2253 -0.1845 -0.3373

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