GENERAL INFO

Title: 000135100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1405.89347674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2017 -0.4733 1.0345 1.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3423 -155.3448 -177.5489 9.2300 2.9381 -13.6152

JOB |

Energies

Energy Value Units
SCF Done: -1405.89339481 Eh
Zero-point correction 0.478405 Eh
Thermal correction to Energy 0.509043 Eh
Thermal correction to Enthalpy 0.509987 Eh
Thermal correction to Gibbs Free Energy 0.415414 Eh
Sum of electronic and zero-point Energies -1405.414990 Eh
Sum of electronic and thermal Energies -1405.384352 Eh
Sum of electronic and thermal Enthalpies -1405.383408 Eh
Sum of electronic and thermal Free Energies -1405.477981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0435 -0.7692 -1.0285 1.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5784 -150.0114 -179.4880 -8.6576 5.0723 11.3031

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