GENERAL INFO

Title: 000254719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N7O6
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: -1607.41477022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6115 -2.0712 -0.8969 13.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0885 -166.6854 -194.7957 -11.7546 21.5643 9.7490

JOB |

Energies

Energy Value Units
SCF Done: -1607.41475951 Eh
Zero-point correction 0.407113 Eh
Thermal correction to Energy 0.438021 Eh
Thermal correction to Enthalpy 0.438965 Eh
Thermal correction to Gibbs Free Energy 0.338397 Eh
Sum of electronic and zero-point Energies -1607.007647 Eh
Sum of electronic and thermal Energies -1606.976739 Eh
Sum of electronic and thermal Enthalpies -1606.975795 Eh
Sum of electronic and thermal Free Energies -1607.076363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5408 2.4882 -0.9138 13.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4109 -169.6784 -193.2767 -11.0842 -19.3514 -13.0172

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