GENERAL INFO

Title: 000002154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 8 O 5
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: -1548.30832307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7714 3.4803 -2.7926 6.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5660 -181.1107 -190.8939 -14.2700 -29.9267 2.4623

JOB |

Energies

Energy Value Units
SCF Done: -1548.30829095 Eh
Zero-point correction 0.391544 Eh
Thermal correction to Energy 0.420628 Eh
Thermal correction to Enthalpy 0.421572 Eh
Thermal correction to Gibbs Free Energy 0.325715 Eh
Sum of electronic and zero-point Energies -1547.916747 Eh
Sum of electronic and thermal Energies -1547.887663 Eh
Sum of electronic and thermal Enthalpies -1547.886719 Eh
Sum of electronic and thermal Free Energies -1547.982576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7950 -2.8358 3.4140 6.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0991 -180.8117 -191.7162 19.8517 25.9398 -0.0076

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