GENERAL INFO

Title: 000160368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1499.22557923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9839 -0.3122 12.2798 13.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3318 -164.9203 -192.6287 -13.2951 -30.6679 6.4835

JOB |

Energies

Energy Value Units
SCF Done: -1499.22557223 Eh
Zero-point correction 0.419041 Eh
Thermal correction to Energy 0.448731 Eh
Thermal correction to Enthalpy 0.449675 Eh
Thermal correction to Gibbs Free Energy 0.352914 Eh
Sum of electronic and zero-point Energies -1498.806531 Eh
Sum of electronic and thermal Energies -1498.776841 Eh
Sum of electronic and thermal Enthalpies -1498.775897 Eh
Sum of electronic and thermal Free Energies -1498.872659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8921 -1.1509 -12.2742 13.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1990 -165.5921 -191.4312 11.3239 -33.1792 -8.4884

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