GENERAL INFO

Title: 000102517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1064.35983378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5717 2.8273 -3.1635 7.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6937 -127.3751 -123.3478 2.7033 1.6726 2.5744

JOB |

Energies

Energy Value Units
SCF Done: -1064.35977410 Eh
Zero-point correction 0.350256 Eh
Thermal correction to Energy 0.374741 Eh
Thermal correction to Enthalpy 0.375685 Eh
Thermal correction to Gibbs Free Energy 0.291844 Eh
Sum of electronic and zero-point Energies -1064.009518 Eh
Sum of electronic and thermal Energies -1063.985034 Eh
Sum of electronic and thermal Enthalpies -1063.984089 Eh
Sum of electronic and thermal Free Energies -1064.067930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4334 -4.3615 -0.8802 7.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1061 -126.6490 -124.3210 0.2795 -3.1350 -3.4139

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