GENERAL INFO

Title: 000127536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 4 O 8
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: -1443.16853671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0024 6.3238 6.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7755 -156.0439 -150.1886 14.7825 0.0058 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1443.16856374 Eh
Zero-point correction 0.408544 Eh
Thermal correction to Energy 0.439801 Eh
Thermal correction to Enthalpy 0.440745 Eh
Thermal correction to Gibbs Free Energy 0.341263 Eh
Sum of electronic and zero-point Energies -1442.760019 Eh
Sum of electronic and thermal Energies -1442.728763 Eh
Sum of electronic and thermal Enthalpies -1442.727819 Eh
Sum of electronic and thermal Free Energies -1442.827301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0026 -6.3238 6.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4509 -159.3677 -148.6662 -9.3239 0.0072 -0.0138

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