GENERAL INFO

Title: 000247426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2
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: -739.552659311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9402 0.8308 0.1180 1.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8327 -109.0758 -92.1009 6.6612 2.4478 4.5561

JOB |

Energies

Energy Value Units
SCF Done: -739.552685324 Eh
Zero-point correction 0.206477 Eh
Thermal correction to Energy 0.220512 Eh
Thermal correction to Enthalpy 0.221456 Eh
Thermal correction to Gibbs Free Energy 0.164344 Eh
Sum of electronic and zero-point Energies -739.346208 Eh
Sum of electronic and thermal Energies -739.332173 Eh
Sum of electronic and thermal Enthalpies -739.331229 Eh
Sum of electronic and thermal Free Energies -739.388342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8631 0.6524 -0.6465 1.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2850 -106.8993 -94.9389 0.8656 4.6238 8.1674

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