GENERAL INFO

Title: 000290046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N7O6
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: -1646.66065701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7733 -1.5064 2.2748 6.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0621 -171.4185 -215.0835 29.9917 -47.8698 3.0153

JOB |

Energies

Energy Value Units
SCF Done: -1646.66060940 Eh
Zero-point correction 0.434477 Eh
Thermal correction to Energy 0.467222 Eh
Thermal correction to Enthalpy 0.468166 Eh
Thermal correction to Gibbs Free Energy 0.362517 Eh
Sum of electronic and zero-point Energies -1646.226132 Eh
Sum of electronic and thermal Energies -1646.193387 Eh
Sum of electronic and thermal Enthalpies -1646.192443 Eh
Sum of electronic and thermal Free Energies -1646.298092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7965 1.2116 -2.3891 6.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4782 -171.3766 -216.5744 -19.8772 52.1091 -5.9091

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