GENERAL INFO

Title: 000171230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 8
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: -1494.82294846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7894 -7.0735 3.3473 8.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3584 -145.8963 -169.3324 -16.4130 1.9381 -13.3066

JOB |

Energies

Energy Value Units
SCF Done: -1494.82289951 Eh
Zero-point correction 0.357102 Eh
Thermal correction to Energy 0.385931 Eh
Thermal correction to Enthalpy 0.386875 Eh
Thermal correction to Gibbs Free Energy 0.293369 Eh
Sum of electronic and zero-point Energies -1494.465797 Eh
Sum of electronic and thermal Energies -1494.436969 Eh
Sum of electronic and thermal Enthalpies -1494.436024 Eh
Sum of electronic and thermal Free Energies -1494.529531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6716 6.9882 3.6446 8.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7138 -149.4437 -168.7741 -17.5877 -3.1964 13.2536

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