GENERAL INFO

Title: 000194404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -1179.91862429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 4.2124 2.2920 4.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1108 -140.8548 -135.7219 15.4073 -6.1754 7.2343

JOB |

Energies

Energy Value Units
SCF Done: -1179.91861934 Eh
Zero-point correction 0.406398 Eh
Thermal correction to Energy 0.433302 Eh
Thermal correction to Enthalpy 0.434246 Eh
Thermal correction to Gibbs Free Energy 0.347250 Eh
Sum of electronic and zero-point Energies -1179.512222 Eh
Sum of electronic and thermal Energies -1179.485317 Eh
Sum of electronic and thermal Enthalpies -1179.484373 Eh
Sum of electronic and thermal Free Energies -1179.571369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8893 -2.4235 -1.4106 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1254 -119.0040 -140.0671 1.9434 12.5959 -1.1769

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