GENERAL INFO

Title: 000163833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1217.69938485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3019 -0.9499 -0.9509 5.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4548 -146.8266 -134.0356 -15.2518 1.8463 0.9576

JOB |

Energies

Energy Value Units
SCF Done: -1217.69937249 Eh
Zero-point correction 0.396020 Eh
Thermal correction to Energy 0.423220 Eh
Thermal correction to Enthalpy 0.424164 Eh
Thermal correction to Gibbs Free Energy 0.334389 Eh
Sum of electronic and zero-point Energies -1217.303352 Eh
Sum of electronic and thermal Energies -1217.276152 Eh
Sum of electronic and thermal Enthalpies -1217.275208 Eh
Sum of electronic and thermal Free Energies -1217.364984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9134 2.0692 -1.2235 5.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1850 -143.9474 -140.8783 2.4937 2.8563 8.8351

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