GENERAL INFO

Title: 000001072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 6
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: -1328.55216997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6655 -7.1477 -1.0413 7.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1970 -150.5707 -157.5851 11.6237 7.9323 3.5981

JOB |

Energies

Energy Value Units
SCF Done: -1328.55211715 Eh
Zero-point correction 0.363304 Eh
Thermal correction to Energy 0.388608 Eh
Thermal correction to Enthalpy 0.389552 Eh
Thermal correction to Gibbs Free Energy 0.307653 Eh
Sum of electronic and zero-point Energies -1328.188813 Eh
Sum of electronic and thermal Energies -1328.163509 Eh
Sum of electronic and thermal Enthalpies -1328.162565 Eh
Sum of electronic and thermal Free Energies -1328.244464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4460 7.5596 -0.1936 7.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8899 -155.6955 -158.4006 18.0276 -6.8748 -2.0239

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