GENERAL INFO

Title: 000289063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.734619851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8807 -0.9700 -2.0523 2.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1805 -87.6831 -102.4362 -2.9071 3.3619 3.7013

JOB |

Energies

Energy Value Units
SCF Done: -740.734680201 Eh
Zero-point correction 0.228735 Eh
Thermal correction to Energy 0.243920 Eh
Thermal correction to Enthalpy 0.244864 Eh
Thermal correction to Gibbs Free Energy 0.186134 Eh
Sum of electronic and zero-point Energies -740.505945 Eh
Sum of electronic and thermal Energies -740.490760 Eh
Sum of electronic and thermal Enthalpies -740.489816 Eh
Sum of electronic and thermal Free Energies -740.548546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 1.5568 -1.5509 2.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8608 -87.1350 -103.1023 -1.4427 -4.0679 2.3302

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