GENERAL INFO

Title: 000194534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1383.85755862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 -8.4193 -0.5839 8.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2356 -162.1594 -164.6927 22.2676 5.0160 0.8494

JOB |

Energies

Energy Value Units
SCF Done: -1383.85749743 Eh
Zero-point correction 0.380814 Eh
Thermal correction to Energy 0.407324 Eh
Thermal correction to Enthalpy 0.408268 Eh
Thermal correction to Gibbs Free Energy 0.324143 Eh
Sum of electronic and zero-point Energies -1383.476684 Eh
Sum of electronic and thermal Energies -1383.450173 Eh
Sum of electronic and thermal Enthalpies -1383.449229 Eh
Sum of electronic and thermal Free Energies -1383.533354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7630 -8.0582 0.4820 8.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0262 -171.9920 -165.0132 22.7858 2.4000 0.5992

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