GENERAL INFO

Title: 000119593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 6 O 4
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: -1291.20579216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6803 0.4732 -0.5473 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3094 -173.5526 -148.4041 -2.6591 -15.3415 1.4564

JOB |

Energies

Energy Value Units
SCF Done: -1291.20570896 Eh
Zero-point correction 0.433280 Eh
Thermal correction to Energy 0.461099 Eh
Thermal correction to Enthalpy 0.462043 Eh
Thermal correction to Gibbs Free Energy 0.373219 Eh
Sum of electronic and zero-point Energies -1290.772429 Eh
Sum of electronic and thermal Energies -1290.744610 Eh
Sum of electronic and thermal Enthalpies -1290.743666 Eh
Sum of electronic and thermal Free Energies -1290.832490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7140 -0.0129 -0.5820 2.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0841 -173.7084 -148.7085 0.2769 -15.1514 1.2127

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