GENERAL INFO

Title: 000255977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155968
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: -664.401775111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8695 -5.8580 -1.3657 9.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9521 -81.9930 -80.5561 -15.6854 -4.2432 2.0898

JOB |

Energies

Energy Value Units
SCF Done: -664.401832516 Eh
Zero-point correction 0.203290 Eh
Thermal correction to Energy 0.216360 Eh
Thermal correction to Enthalpy 0.217304 Eh
Thermal correction to Gibbs Free Energy 0.161313 Eh
Sum of electronic and zero-point Energies -664.198543 Eh
Sum of electronic and thermal Energies -664.185472 Eh
Sum of electronic and thermal Enthalpies -664.184528 Eh
Sum of electronic and thermal Free Energies -664.240519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7324 4.0925 -2.2584 9.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5315 -75.5947 -83.2702 7.7470 -6.0094 0.2744

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