GENERAL INFO

Title: 000242934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148109
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: -816.982781953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8960 -1.1522 -3.1332 3.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9940 -96.0426 -115.9451 -7.3010 12.5148 -0.7949

JOB |

Energies

Energy Value Units
SCF Done: -816.982799602 Eh
Zero-point correction 0.254979 Eh
Thermal correction to Energy 0.270697 Eh
Thermal correction to Enthalpy 0.271641 Eh
Thermal correction to Gibbs Free Energy 0.209746 Eh
Sum of electronic and zero-point Energies -816.727821 Eh
Sum of electronic and thermal Energies -816.712103 Eh
Sum of electronic and thermal Enthalpies -816.711159 Eh
Sum of electronic and thermal Free Energies -816.773054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6838 -3.1294 -1.2986 3.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7598 -116.8744 -96.7599 -10.7964 5.8987 -0.7421

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