GENERAL INFO

Title: 000193403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 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: -1344.59814997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9422 -9.9537 -1.4773 10.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7488 -136.7794 -158.4007 9.7501 7.1306 5.2190

JOB |

Energies

Energy Value Units
SCF Done: -1344.59811191 Eh
Zero-point correction 0.353272 Eh
Thermal correction to Energy 0.378132 Eh
Thermal correction to Enthalpy 0.379076 Eh
Thermal correction to Gibbs Free Energy 0.298645 Eh
Sum of electronic and zero-point Energies -1344.244840 Eh
Sum of electronic and thermal Energies -1344.219980 Eh
Sum of electronic and thermal Enthalpies -1344.219036 Eh
Sum of electronic and thermal Free Energies -1344.299467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2607 10.5646 -0.2716 10.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0658 -141.8975 -159.3946 19.1267 -6.2038 -2.1279

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