GENERAL INFO

Title: 000289062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O2
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: -816.860672941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6127 1.8690 0.6233 6.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2498 -103.5705 -108.9014 9.5730 -1.9522 -6.9197

JOB |

Energies

Energy Value Units
SCF Done: -816.860675747 Eh
Zero-point correction 0.239294 Eh
Thermal correction to Energy 0.256033 Eh
Thermal correction to Enthalpy 0.256978 Eh
Thermal correction to Gibbs Free Energy 0.192739 Eh
Sum of electronic and zero-point Energies -816.621382 Eh
Sum of electronic and thermal Energies -816.604642 Eh
Sum of electronic and thermal Enthalpies -816.603698 Eh
Sum of electronic and thermal Free Energies -816.667936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6375 1.8829 0.0407 6.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9652 -106.8031 -105.9692 -9.2308 -4.8954 7.0785

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