GENERAL INFO

Title: 000127501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 5
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: -1254.65394757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1498 -5.2378 -2.8421 6.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2075 -155.0797 -159.7466 5.4886 -2.2488 -17.8641

JOB |

Energies

Energy Value Units
SCF Done: -1254.65398753 Eh
Zero-point correction 0.385198 Eh
Thermal correction to Energy 0.409931 Eh
Thermal correction to Enthalpy 0.410875 Eh
Thermal correction to Gibbs Free Energy 0.328632 Eh
Sum of electronic and zero-point Energies -1254.268790 Eh
Sum of electronic and thermal Energies -1254.244057 Eh
Sum of electronic and thermal Enthalpies -1254.243112 Eh
Sum of electronic and thermal Free Energies -1254.325356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6723 -5.4781 2.5248 6.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2231 -154.3765 -157.4211 -3.7780 3.5915 17.6739

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