GENERAL INFO

Title: 000016574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 9
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: -1383.32819908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2106 -1.5356 -2.0734 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5180 -145.7782 -158.1928 4.0711 -0.3398 -3.7791

JOB |

Energies

Energy Value Units
SCF Done: -1383.32818952 Eh
Zero-point correction 0.316195 Eh
Thermal correction to Energy 0.342697 Eh
Thermal correction to Enthalpy 0.343641 Eh
Thermal correction to Gibbs Free Energy 0.255503 Eh
Sum of electronic and zero-point Energies -1383.011995 Eh
Sum of electronic and thermal Energies -1382.985493 Eh
Sum of electronic and thermal Enthalpies -1382.984549 Eh
Sum of electronic and thermal Free Energies -1383.072687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4293 1.1449 -1.8582 4.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4902 -148.6305 -158.5907 3.0568 -0.8933 -1.0285

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