GENERAL INFO

Title: 000092208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 4
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: -1232.29470187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8479 -3.0984 -0.0527 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3652 -152.4874 -154.8732 -16.6828 -7.3973 9.1583

JOB |

Energies

Energy Value Units
SCF Done: -1232.29467267 Eh
Zero-point correction 0.351462 Eh
Thermal correction to Energy 0.374408 Eh
Thermal correction to Enthalpy 0.375352 Eh
Thermal correction to Gibbs Free Energy 0.295553 Eh
Sum of electronic and zero-point Energies -1231.943210 Eh
Sum of electronic and thermal Energies -1231.920265 Eh
Sum of electronic and thermal Enthalpies -1231.919320 Eh
Sum of electronic and thermal Free Energies -1231.999120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6950 -2.4375 2.0498 3.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9620 -162.4590 -145.6317 7.0319 -15.5472 -2.7489

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