GENERAL INFO

Title: 000193795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1551.33351601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -2.4849 3.1134 3.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1135 -170.8497 -182.2829 1.7924 8.8065 -7.2304

JOB |

Energies

Energy Value Units
SCF Done: -1551.33348202 Eh
Zero-point correction 0.397816 Eh
Thermal correction to Energy 0.427203 Eh
Thermal correction to Enthalpy 0.428147 Eh
Thermal correction to Gibbs Free Energy 0.333162 Eh
Sum of electronic and zero-point Energies -1550.935666 Eh
Sum of electronic and thermal Energies -1550.906279 Eh
Sum of electronic and thermal Enthalpies -1550.905335 Eh
Sum of electronic and thermal Free Energies -1551.000320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1395 -0.6908 -3.9214 3.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5873 -179.5647 -174.6610 -5.5354 6.9879 9.0029

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