GENERAL INFO

Title: 000290045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182900
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: -1646.67657745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7608 0.1268 2.7430 11.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1275 -190.6104 -207.5989 10.1567 -27.3686 -3.1575

JOB |

Energies

Energy Value Units
SCF Done: -1646.67652754 Eh
Zero-point correction 0.435475 Eh
Thermal correction to Energy 0.466868 Eh
Thermal correction to Enthalpy 0.467812 Eh
Thermal correction to Gibbs Free Energy 0.370609 Eh
Sum of electronic and zero-point Energies -1646.241053 Eh
Sum of electronic and thermal Energies -1646.209660 Eh
Sum of electronic and thermal Enthalpies -1646.208716 Eh
Sum of electronic and thermal Free Energies -1646.305919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7235 -1.1815 -2.6402 11.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0593 -192.0402 -206.9497 -2.0120 28.6989 -2.5193

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