GENERAL INFO

Title: 000246503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2
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: -741.931809432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 -0.1301 0.4454 1.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6936 -102.1604 -92.6150 5.5496 -0.1414 2.6655

JOB |

Energies

Energy Value Units
SCF Done: -741.931797186 Eh
Zero-point correction 0.251314 Eh
Thermal correction to Energy 0.267548 Eh
Thermal correction to Enthalpy 0.268493 Eh
Thermal correction to Gibbs Free Energy 0.203096 Eh
Sum of electronic and zero-point Energies -741.680484 Eh
Sum of electronic and thermal Energies -741.664249 Eh
Sum of electronic and thermal Enthalpies -741.663305 Eh
Sum of electronic and thermal Free Energies -741.728701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3612 -0.4530 0.3156 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7937 -95.7630 -99.2694 -0.5516 -2.6722 5.4345

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