GENERAL INFO

Title: 000286737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N9O7
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: -1791.84358326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0847 0.7774 -1.6137 5.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1691 -223.8525 -203.3855 19.7413 -37.1058 11.7385

JOB |

Energies

Energy Value Units
SCF Done: -1791.84349625 Eh
Zero-point correction 0.420723 Eh
Thermal correction to Energy 0.454425 Eh
Thermal correction to Enthalpy 0.455369 Eh
Thermal correction to Gibbs Free Energy 0.348621 Eh
Sum of electronic and zero-point Energies -1791.422773 Eh
Sum of electronic and thermal Energies -1791.389071 Eh
Sum of electronic and thermal Enthalpies -1791.388127 Eh
Sum of electronic and thermal Free Energies -1791.494875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3727 -0.1524 -0.4095 5.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1203 -227.0728 -216.7102 0.2984 -16.8189 19.1343

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