GENERAL INFO

Title: 000149101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1098.93190236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7775 -5.6361 -0.2714 5.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1082 -119.0739 -129.2688 5.0772 -2.7005 -5.6134

JOB |

Energies

Energy Value Units
SCF Done: -1098.93188182 Eh
Zero-point correction 0.306574 Eh
Thermal correction to Energy 0.327754 Eh
Thermal correction to Enthalpy 0.328698 Eh
Thermal correction to Gibbs Free Energy 0.253529 Eh
Sum of electronic and zero-point Energies -1098.625307 Eh
Sum of electronic and thermal Energies -1098.604128 Eh
Sum of electronic and thermal Enthalpies -1098.603184 Eh
Sum of electronic and thermal Free Energies -1098.678353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9879 -5.5648 0.7096 5.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5851 -118.7283 -130.2525 -5.1353 -2.0460 5.2796

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