GENERAL INFO

Title: 000005026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 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: -1252.02502360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9323 3.6007 3.6768 6.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2744 -142.1205 -156.5517 1.6924 17.0477 21.2283

JOB |

Energies

Energy Value Units
SCF Done: -1252.02503847 Eh
Zero-point correction 0.331953 Eh
Thermal correction to Energy 0.356924 Eh
Thermal correction to Enthalpy 0.357869 Eh
Thermal correction to Gibbs Free Energy 0.274600 Eh
Sum of electronic and zero-point Energies -1251.693086 Eh
Sum of electronic and thermal Energies -1251.668114 Eh
Sum of electronic and thermal Enthalpies -1251.667170 Eh
Sum of electronic and thermal Free Energies -1251.750438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3578 -1.9233 3.0890 6.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9562 -135.1322 -162.5932 -3.6174 -5.8588 -23.5631

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