GENERAL INFO

Title: 000272090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N5O9
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: -1724.67530625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3285 5.8793 1.8041 9.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9814 -193.9079 -191.9333 -29.0797 -25.9572 18.8831

JOB |

Energies

Energy Value Units
SCF Done: -1724.67532743 Eh
Zero-point correction 0.427622 Eh
Thermal correction to Energy 0.462442 Eh
Thermal correction to Enthalpy 0.463386 Eh
Thermal correction to Gibbs Free Energy 0.353501 Eh
Sum of electronic and zero-point Energies -1724.247706 Eh
Sum of electronic and thermal Energies -1724.212886 Eh
Sum of electronic and thermal Enthalpies -1724.211942 Eh
Sum of electronic and thermal Free Energies -1724.321827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8533 4.6873 2.8072 9.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3251 -168.6627 -211.2896 34.0298 2.6968 2.8298

Report data Creative Commons License
This HTML file Creative Commons License