GENERAL INFO

Title: 000043346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29328
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: -740.205799175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2780 0.4881 -0.0308 2.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2359 -125.4257 -105.1206 5.9792 1.1951 0.8929

JOB |

Energies

Energy Value Units
SCF Done: -740.205789257 Eh
Zero-point correction 0.278176 Eh
Thermal correction to Energy 0.295982 Eh
Thermal correction to Enthalpy 0.296926 Eh
Thermal correction to Gibbs Free Energy 0.230700 Eh
Sum of electronic and zero-point Energies -739.927613 Eh
Sum of electronic and thermal Energies -739.909808 Eh
Sum of electronic and thermal Enthalpies -739.908863 Eh
Sum of electronic and thermal Free Energies -739.975090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2376 0.6364 -0.1339 2.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2352 -125.9673 -105.1903 -3.0490 -0.0257 -0.0543

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