GENERAL INFO

Title: 000271373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N7O6
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: -1647.82026836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2501 1.7746 -2.5058 6.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7230 -188.7566 -212.9984 9.6914 -2.0144 2.0533

JOB |

Energies

Energy Value Units
SCF Done: -1647.82025253 Eh
Zero-point correction 0.460101 Eh
Thermal correction to Energy 0.491815 Eh
Thermal correction to Enthalpy 0.492759 Eh
Thermal correction to Gibbs Free Energy 0.393118 Eh
Sum of electronic and zero-point Energies -1647.360151 Eh
Sum of electronic and thermal Energies -1647.328438 Eh
Sum of electronic and thermal Enthalpies -1647.327494 Eh
Sum of electronic and thermal Free Energies -1647.427134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9927 0.7570 -0.7211 6.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6871 -197.4905 -207.5018 5.1139 7.9903 9.1724

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