GENERAL INFO

Title: 000035053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -699.845827319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 -1.7829 0.3466 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6675 -79.0846 -99.3315 5.1628 -0.1468 -1.7793

JOB |

Energies

Energy Value Units
SCF Done: -699.845828383 Eh
Zero-point correction 0.232207 Eh
Thermal correction to Energy 0.246463 Eh
Thermal correction to Enthalpy 0.247407 Eh
Thermal correction to Gibbs Free Energy 0.189849 Eh
Sum of electronic and zero-point Energies -699.613621 Eh
Sum of electronic and thermal Energies -699.599366 Eh
Sum of electronic and thermal Enthalpies -699.598422 Eh
Sum of electronic and thermal Free Energies -699.655980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8863 -1.7952 0.3903 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0764 -78.7617 -99.2145 5.0067 -0.2542 -2.3371

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