GENERAL INFO

Title: 000170424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 2
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: -816.873980628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9777 -1.5697 0.9455 4.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3397 -96.7289 -103.4523 -24.2002 -0.7745 -1.6363

JOB |

Energies

Energy Value Units
SCF Done: -816.873961733 Eh
Zero-point correction 0.240626 Eh
Thermal correction to Energy 0.257042 Eh
Thermal correction to Enthalpy 0.257986 Eh
Thermal correction to Gibbs Free Energy 0.195244 Eh
Sum of electronic and zero-point Energies -816.633335 Eh
Sum of electronic and thermal Energies -816.616920 Eh
Sum of electronic and thermal Enthalpies -816.615976 Eh
Sum of electronic and thermal Free Energies -816.678718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0115 1.5682 0.7926 4.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2440 -98.0445 -104.0924 -23.2725 4.0896 0.8542

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