GENERAL INFO

Title: 000294500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O
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: -664.397470602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5968 8.8818 -2.1371 9.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0320 -86.3457 -93.5437 -16.9301 2.6856 1.1835

JOB |

Energies

Energy Value Units
SCF Done: -664.397475528 Eh
Zero-point correction 0.202488 Eh
Thermal correction to Energy 0.215613 Eh
Thermal correction to Enthalpy 0.216558 Eh
Thermal correction to Gibbs Free Energy 0.162101 Eh
Sum of electronic and zero-point Energies -664.194987 Eh
Sum of electronic and thermal Energies -664.181862 Eh
Sum of electronic and thermal Enthalpies -664.180918 Eh
Sum of electronic and thermal Free Energies -664.235374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8108 -9.1186 0.0097 9.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2882 -87.7990 -92.6865 -16.0325 0.0406 0.0493

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