GENERAL INFO

Title: 000044452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 3
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: -818.234002072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2488 -6.0953 -1.6184 6.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2176 -97.6129 -90.2864 21.9119 -7.6492 0.8380

JOB |

Energies

Energy Value Units
SCF Done: -818.234079620 Eh
Zero-point correction 0.276624 Eh
Thermal correction to Energy 0.294699 Eh
Thermal correction to Enthalpy 0.295643 Eh
Thermal correction to Gibbs Free Energy 0.228749 Eh
Sum of electronic and zero-point Energies -817.957456 Eh
Sum of electronic and thermal Energies -817.939380 Eh
Sum of electronic and thermal Enthalpies -817.938436 Eh
Sum of electronic and thermal Free Energies -818.005330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5593 -6.1016 -1.2920 6.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1649 -100.9567 -91.3915 19.2712 -8.5890 2.6536

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