GENERAL INFO

Title: 000250365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O
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: -666.786317269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5415 -3.5910 0.8263 3.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4900 -81.9097 -90.4035 16.2778 -6.3781 -0.1695

JOB |

Energies

Energy Value Units
SCF Done: -666.786326639 Eh
Zero-point correction 0.249802 Eh
Thermal correction to Energy 0.263510 Eh
Thermal correction to Enthalpy 0.264454 Eh
Thermal correction to Gibbs Free Energy 0.208413 Eh
Sum of electronic and zero-point Energies -666.536524 Eh
Sum of electronic and thermal Energies -666.522817 Eh
Sum of electronic and thermal Enthalpies -666.521873 Eh
Sum of electronic and thermal Free Energies -666.577914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5311 3.5787 -0.8843 3.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1746 -81.9689 -90.6560 -15.6966 6.6796 0.0790

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