GENERAL INFO

Title: 000259825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O8
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: -1478.81861820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1279 4.3143 -9.7611 14.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3736 -172.9432 -164.3603 -16.4249 25.6894 7.1275

JOB |

Energies

Energy Value Units
SCF Done: -1478.81858612 Eh
Zero-point correction 0.368098 Eh
Thermal correction to Energy 0.397187 Eh
Thermal correction to Enthalpy 0.398131 Eh
Thermal correction to Gibbs Free Energy 0.301841 Eh
Sum of electronic and zero-point Energies -1478.450488 Eh
Sum of electronic and thermal Energies -1478.421399 Eh
Sum of electronic and thermal Enthalpies -1478.420455 Eh
Sum of electronic and thermal Free Energies -1478.516745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3788 7.4509 2.7797 14.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7295 -156.7851 -173.4683 -10.0718 -22.4164 -9.6935

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