GENERAL INFO

Title: 000170973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 O 6
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: -1423.07232874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2802 -7.6381 -0.8897 11.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4488 -154.6918 -170.7086 -6.2731 7.0376 3.8642

JOB |

Energies

Energy Value Units
SCF Done: -1423.07242450 Eh
Zero-point correction 0.408189 Eh
Thermal correction to Energy 0.435982 Eh
Thermal correction to Enthalpy 0.436926 Eh
Thermal correction to Gibbs Free Energy 0.349905 Eh
Sum of electronic and zero-point Energies -1422.664236 Eh
Sum of electronic and thermal Energies -1422.636443 Eh
Sum of electronic and thermal Enthalpies -1422.635499 Eh
Sum of electronic and thermal Free Energies -1422.722520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1996 10.4903 0.0043 11.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1669 -158.8078 -170.2844 13.9730 -6.2276 -0.6180

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