GENERAL INFO

Title: 000217948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131018
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: -816.873259790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5142 5.0600 1.1712 6.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1132 -97.4367 -100.8682 -0.9768 -0.3584 -2.5292

JOB |

Energies

Energy Value Units
SCF Done: -816.873247164 Eh
Zero-point correction 0.242009 Eh
Thermal correction to Energy 0.257591 Eh
Thermal correction to Enthalpy 0.258535 Eh
Thermal correction to Gibbs Free Energy 0.198744 Eh
Sum of electronic and zero-point Energies -816.631238 Eh
Sum of electronic and thermal Energies -816.615656 Eh
Sum of electronic and thermal Enthalpies -816.614712 Eh
Sum of electronic and thermal Free Energies -816.674503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7380 4.9077 -0.9055 6.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2829 -97.8142 -100.5905 2.0328 -0.1814 2.7385

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