GENERAL INFO

Title: 000276273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O
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: -740.479691868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5816 -0.7311 0.0764 3.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5015 -76.9588 -105.5700 -3.1211 0.6487 1.6290

JOB |

Energies

Energy Value Units
SCF Done: -740.479709576 Eh
Zero-point correction 0.215131 Eh
Thermal correction to Energy 0.229136 Eh
Thermal correction to Enthalpy 0.230080 Eh
Thermal correction to Gibbs Free Energy 0.175441 Eh
Sum of electronic and zero-point Energies -740.264578 Eh
Sum of electronic and thermal Energies -740.250573 Eh
Sum of electronic and thermal Enthalpies -740.249629 Eh
Sum of electronic and thermal Free Energies -740.304268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6005 -0.6320 0.0706 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8188 -77.1161 -105.5368 -3.0239 0.5851 1.9031

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