GENERAL INFO

Title: 000047629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31196
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: -1230.91875079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0994 -2.8587 3.6057 12.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5486 -157.1003 -148.2678 2.8154 -16.8855 -3.5943

JOB |

Energies

Energy Value Units
SCF Done: -1230.91875001 Eh
Zero-point correction 0.325731 Eh
Thermal correction to Energy 0.348150 Eh
Thermal correction to Enthalpy 0.349095 Eh
Thermal correction to Gibbs Free Energy 0.272052 Eh
Sum of electronic and zero-point Energies -1230.593019 Eh
Sum of electronic and thermal Energies -1230.570600 Eh
Sum of electronic and thermal Enthalpies -1230.569655 Eh
Sum of electronic and thermal Free Energies -1230.646698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2115 -4.1557 -1.1898 12.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8949 -150.7108 -152.5539 -9.8689 -9.5395 6.8433

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