GENERAL INFO

Title: 000256408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162861
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: -817.111860159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3868 -4.4278 1.0013 4.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7421 -101.5451 -104.6265 10.1558 10.5505 9.4178

JOB |

Energies

Energy Value Units
SCF Done: -817.111805317 Eh
Zero-point correction 0.256102 Eh
Thermal correction to Energy 0.273121 Eh
Thermal correction to Enthalpy 0.274065 Eh
Thermal correction to Gibbs Free Energy 0.209576 Eh
Sum of electronic and zero-point Energies -816.855704 Eh
Sum of electronic and thermal Energies -816.838685 Eh
Sum of electronic and thermal Enthalpies -816.837741 Eh
Sum of electronic and thermal Free Energies -816.902230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6761 3.8540 0.7178 4.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3020 -98.8290 -97.0381 6.9244 -8.6046 -14.6347

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