GENERAL INFO

Title: 000125392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76815
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: -1232.29219093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6729 -2.4575 3.2877 4.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9755 -130.1724 -153.0333 -7.9295 -2.7037 3.3617

JOB |

Energies

Energy Value Units
SCF Done: -1232.29217779 Eh
Zero-point correction 0.350119 Eh
Thermal correction to Energy 0.372628 Eh
Thermal correction to Enthalpy 0.373572 Eh
Thermal correction to Gibbs Free Energy 0.296331 Eh
Sum of electronic and zero-point Energies -1231.942058 Eh
Sum of electronic and thermal Energies -1231.919550 Eh
Sum of electronic and thermal Enthalpies -1231.918606 Eh
Sum of electronic and thermal Free Energies -1231.995846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6542 2.9580 2.8504 4.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0104 -131.3947 -150.9448 -7.2417 3.2294 -7.3077

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