GENERAL INFO

Title: 000146622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78586
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: -1382.60283572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4116 -4.7640 -6.3335 8.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5994 -154.2571 -146.9951 -8.2805 -15.4287 13.6268

JOB |

Energies

Energy Value Units
SCF Done: -1382.60277826 Eh
Zero-point correction 0.356202 Eh
Thermal correction to Energy 0.382014 Eh
Thermal correction to Enthalpy 0.382959 Eh
Thermal correction to Gibbs Free Energy 0.298230 Eh
Sum of electronic and zero-point Energies -1382.246577 Eh
Sum of electronic and thermal Energies -1382.220764 Eh
Sum of electronic and thermal Enthalpies -1382.219820 Eh
Sum of electronic and thermal Free Energies -1382.304548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5553 -7.6251 0.3543 8.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3177 -140.7366 -165.3246 16.9917 -3.0379 -0.2999

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