GENERAL INFO

Title: 000207269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N3O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -705.141766101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0127 3.7648 2.2735 10.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3819 -79.5419 -92.1262 17.5339 -0.2374 1.6404

JOB |

Energies

Energy Value Units
SCF Done: -705.141759857 Eh
Zero-point correction 0.263456 Eh
Thermal correction to Energy 0.279288 Eh
Thermal correction to Enthalpy 0.280232 Eh
Thermal correction to Gibbs Free Energy 0.218450 Eh
Sum of electronic and zero-point Energies -704.878304 Eh
Sum of electronic and thermal Energies -704.862472 Eh
Sum of electronic and thermal Enthalpies -704.861528 Eh
Sum of electronic and thermal Free Energies -704.923310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0795 3.8216 1.3538 10.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7887 -82.2320 -91.3546 11.4963 -3.7259 -2.4663

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