GENERAL INFO

Title: 000270326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O3
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: -817.015934575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8590 4.1850 1.4177 10.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6056 -97.2639 -101.9588 -5.7784 -1.3967 0.5602

JOB |

Energies

Energy Value Units
SCF Done: -817.015878876 Eh
Zero-point correction 0.254212 Eh
Thermal correction to Energy 0.271335 Eh
Thermal correction to Enthalpy 0.272280 Eh
Thermal correction to Gibbs Free Energy 0.207212 Eh
Sum of electronic and zero-point Energies -816.761667 Eh
Sum of electronic and thermal Energies -816.744543 Eh
Sum of electronic and thermal Enthalpies -816.743599 Eh
Sum of electronic and thermal Free Energies -816.808667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8612 4.3168 0.9182 10.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1857 -97.1901 -102.1983 -4.8041 -2.0337 0.2004

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