GENERAL INFO

Title: 000196292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 6 O 8
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: -1513.34067059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 -3.7752 3.1675 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7055 -195.3096 -170.5075 -34.8802 -9.2396 18.1043

JOB |

Energies

Energy Value Units
SCF Done: -1513.34069115 Eh
Zero-point correction 0.393458 Eh
Thermal correction to Energy 0.423295 Eh
Thermal correction to Enthalpy 0.424239 Eh
Thermal correction to Gibbs Free Energy 0.324982 Eh
Sum of electronic and zero-point Energies -1512.947233 Eh
Sum of electronic and thermal Energies -1512.917397 Eh
Sum of electronic and thermal Enthalpies -1512.916452 Eh
Sum of electronic and thermal Free Energies -1513.015709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0512 -4.3326 2.5137 5.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7606 -213.1358 -167.0432 -16.7573 -15.7617 7.5514

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