GENERAL INFO

Title: 000273131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2
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: -818.031887910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5035 -2.2443 2.6780 3.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9349 -97.8890 -109.0101 -6.7955 7.5413 4.0874

JOB |

Energies

Energy Value Units
SCF Done: -818.031865987 Eh
Zero-point correction 0.263005 Eh
Thermal correction to Energy 0.279781 Eh
Thermal correction to Enthalpy 0.280725 Eh
Thermal correction to Gibbs Free Energy 0.215762 Eh
Sum of electronic and zero-point Energies -817.768861 Eh
Sum of electronic and thermal Energies -817.752085 Eh
Sum of electronic and thermal Enthalpies -817.751141 Eh
Sum of electronic and thermal Free Energies -817.816104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7674 -2.5515 -2.3159 3.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5319 -98.5078 -107.0505 8.2355 7.4297 -4.7652

Report data Creative Commons License
This HTML file Creative Commons License