GENERAL INFO

Title: 000225354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5
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: -702.212278474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2383 1.8290 0.3656 2.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3848 -99.5277 -97.4815 -3.7129 2.6410 -0.3244

JOB |

Energies

Energy Value Units
SCF Done: -702.212279626 Eh
Zero-point correction 0.276396 Eh
Thermal correction to Energy 0.292411 Eh
Thermal correction to Enthalpy 0.293355 Eh
Thermal correction to Gibbs Free Energy 0.230712 Eh
Sum of electronic and zero-point Energies -701.935883 Eh
Sum of electronic and thermal Energies -701.919869 Eh
Sum of electronic and thermal Enthalpies -701.918925 Eh
Sum of electronic and thermal Free Energies -701.981567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2975 -1.5655 0.9373 2.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7474 -99.2285 -98.2818 0.4569 -3.9324 1.1641

Report data Creative Commons License
This HTML file Creative Commons License