GENERAL INFO

Title: 000269746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O
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: -704.797538161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3125 3.6919 1.9885 4.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1362 -97.4269 -104.8281 0.5667 0.4787 -2.5095

JOB |

Energies

Energy Value Units
SCF Done: -704.797523859 Eh
Zero-point correction 0.252055 Eh
Thermal correction to Energy 0.267148 Eh
Thermal correction to Enthalpy 0.268092 Eh
Thermal correction to Gibbs Free Energy 0.208927 Eh
Sum of electronic and zero-point Energies -704.545469 Eh
Sum of electronic and thermal Energies -704.530376 Eh
Sum of electronic and thermal Enthalpies -704.529432 Eh
Sum of electronic and thermal Free Energies -704.588597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4075 3.7456 1.8671 4.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4225 -104.9451 -98.0521 1.9725 -1.0567 1.9864

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