GENERAL INFO

Title: 000087125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 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: -1139.39495981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0017 -3.0410 3.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1315 -141.4267 -133.9329 -14.7217 -0.0035 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1139.39501026 Eh
Zero-point correction 0.355495 Eh
Thermal correction to Energy 0.380204 Eh
Thermal correction to Enthalpy 0.381148 Eh
Thermal correction to Gibbs Free Energy 0.297154 Eh
Sum of electronic and zero-point Energies -1139.039515 Eh
Sum of electronic and thermal Energies -1139.014806 Eh
Sum of electronic and thermal Enthalpies -1139.013862 Eh
Sum of electronic and thermal Free Energies -1139.097856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0025 3.0414 3.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4716 -144.0848 -133.8975 8.0950 0.0056 0.0013

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