GENERAL INFO

Title: 000038892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 6
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: -1382.36438728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4959 -5.0984 0.0980 14.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3430 -168.6737 -169.8863 8.7224 5.2839 -6.6534

JOB |

Energies

Energy Value Units
SCF Done: -1382.36436511 Eh
Zero-point correction 0.351935 Eh
Thermal correction to Energy 0.379655 Eh
Thermal correction to Enthalpy 0.380599 Eh
Thermal correction to Gibbs Free Energy 0.289238 Eh
Sum of electronic and zero-point Energies -1382.012430 Eh
Sum of electronic and thermal Energies -1381.984710 Eh
Sum of electronic and thermal Enthalpies -1381.983766 Eh
Sum of electronic and thermal Free Energies -1382.075127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7082 -4.4508 -0.6617 14.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2264 -168.9492 -168.5800 -8.5744 4.0337 6.2535

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