GENERAL INFO

Title: 000025724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 1
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: -666.739436218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3234 1.6925 3.6943 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1331 -82.0668 -91.2010 -0.9009 -5.1114 5.3173

JOB |

Energies

Energy Value Units
SCF Done: -666.739488192 Eh
Zero-point correction 0.248133 Eh
Thermal correction to Energy 0.262055 Eh
Thermal correction to Enthalpy 0.262999 Eh
Thermal correction to Gibbs Free Energy 0.205230 Eh
Sum of electronic and zero-point Energies -666.491355 Eh
Sum of electronic and thermal Energies -666.477433 Eh
Sum of electronic and thermal Enthalpies -666.476489 Eh
Sum of electronic and thermal Free Energies -666.534258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4475 -3.7041 1.4826 4.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8582 -80.8063 -92.6907 -3.5281 2.8204 4.4457

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