GENERAL INFO

Title: 000283975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N5O6
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: -1381.25354180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3050 2.3917 2.9767 13.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4018 -163.1792 -175.5988 0.8675 29.0814 1.0495

JOB |

Energies

Energy Value Units
SCF Done: -1381.25357165 Eh
Zero-point correction 0.330609 Eh
Thermal correction to Energy 0.356463 Eh
Thermal correction to Enthalpy 0.357407 Eh
Thermal correction to Gibbs Free Energy 0.271459 Eh
Sum of electronic and zero-point Energies -1380.922963 Eh
Sum of electronic and thermal Energies -1380.897109 Eh
Sum of electronic and thermal Enthalpies -1380.896164 Eh
Sum of electronic and thermal Free Energies -1380.982113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8095 5.2305 0.4118 13.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3035 -167.4213 -163.0975 26.5950 -0.9793 1.7239

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