GENERAL INFO

Title: 000154687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3
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: -590.439276891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2769 1.5969 0.0306 3.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2340 -83.9899 -86.3363 0.3633 -0.6849 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -590.439272623 Eh
Zero-point correction 0.219036 Eh
Thermal correction to Energy 0.232377 Eh
Thermal correction to Enthalpy 0.233321 Eh
Thermal correction to Gibbs Free Energy 0.179414 Eh
Sum of electronic and zero-point Energies -590.220237 Eh
Sum of electronic and thermal Energies -590.206896 Eh
Sum of electronic and thermal Enthalpies -590.205952 Eh
Sum of electronic and thermal Free Energies -590.259858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2543 1.6429 0.0202 3.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6505 -84.2642 -86.3488 0.3794 -0.0656 0.0313

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