GENERAL INFO

Title: 000043795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1230.88212509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9267 1.5448 -0.3450 11.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4923 -155.9860 -145.3268 -3.9096 1.9094 2.5500

JOB |

Energies

Energy Value Units
SCF Done: -1230.88213576 Eh
Zero-point correction 0.325647 Eh
Thermal correction to Energy 0.347619 Eh
Thermal correction to Enthalpy 0.348563 Eh
Thermal correction to Gibbs Free Energy 0.272509 Eh
Sum of electronic and zero-point Energies -1230.556489 Eh
Sum of electronic and thermal Energies -1230.534517 Eh
Sum of electronic and thermal Enthalpies -1230.533573 Eh
Sum of electronic and thermal Free Energies -1230.609627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9238 -1.5018 0.5665 11.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5878 -156.4844 -145.1921 -5.2206 -6.0327 0.1144

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