GENERAL INFO

Title: 000133507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 7 O 5
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: -1571.56089416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3492 -0.2277 1.6259 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7360 -187.3677 -194.2887 29.3073 21.1467 2.8938

JOB |

Energies

Energy Value Units
SCF Done: -1571.56081727 Eh
Zero-point correction 0.430233 Eh
Thermal correction to Energy 0.459787 Eh
Thermal correction to Enthalpy 0.460731 Eh
Thermal correction to Gibbs Free Energy 0.369783 Eh
Sum of electronic and zero-point Energies -1571.130584 Eh
Sum of electronic and thermal Energies -1571.101031 Eh
Sum of electronic and thermal Enthalpies -1571.100086 Eh
Sum of electronic and thermal Free Energies -1571.191034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2735 0.4312 1.6449 2.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3111 -202.6496 -195.3069 24.7975 15.0590 -2.8576

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