GENERAL INFO

Title: 000062479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 6 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: -1367.63864608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9271 0.8601 3.2190 4.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9342 -137.3675 -154.0257 8.9929 -1.3687 3.6137

JOB |

Energies

Energy Value Units
SCF Done: -1367.63864498 Eh
Zero-point correction 0.469343 Eh
Thermal correction to Energy 0.501376 Eh
Thermal correction to Enthalpy 0.502320 Eh
Thermal correction to Gibbs Free Energy 0.402519 Eh
Sum of electronic and zero-point Energies -1367.169302 Eh
Sum of electronic and thermal Energies -1367.137269 Eh
Sum of electronic and thermal Enthalpies -1367.136325 Eh
Sum of electronic and thermal Free Energies -1367.236126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9055 -2.8970 -3.2337 4.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1332 -173.7041 -154.7595 8.6858 3.5174 -1.6665

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