GENERAL INFO

Title: 000003186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 5 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1237.82922169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9445 3.4582 2.1823 7.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8036 -96.9858 -135.9174 -11.8462 -23.8149 4.3529

JOB |

Energies

Energy Value Units
SCF Done: -1237.82922097 Eh
Zero-point correction 0.467630 Eh
Thermal correction to Energy 0.496076 Eh
Thermal correction to Enthalpy 0.497020 Eh
Thermal correction to Gibbs Free Energy 0.405411 Eh
Sum of electronic and zero-point Energies -1237.361591 Eh
Sum of electronic and thermal Energies -1237.333145 Eh
Sum of electronic and thermal Enthalpies -1237.332201 Eh
Sum of electronic and thermal Free Energies -1237.423810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7309 -4.1328 1.1882 7.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4843 -90.5405 -139.8328 17.8652 -0.7834 -15.9553

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