GENERAL INFO

Title: 000196691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 4 O 10
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: -1516.08867672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7093 -0.4452 -0.2326 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0380 -170.1167 -163.3873 -11.1138 -16.4211 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -1516.08856645 Eh
Zero-point correction 0.387319 Eh
Thermal correction to Energy 0.413996 Eh
Thermal correction to Enthalpy 0.414940 Eh
Thermal correction to Gibbs Free Energy 0.330886 Eh
Sum of electronic and zero-point Energies -1515.701247 Eh
Sum of electronic and thermal Energies -1515.674571 Eh
Sum of electronic and thermal Enthalpies -1515.673626 Eh
Sum of electronic and thermal Free Energies -1515.757681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6926 -0.2588 0.4911 1.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9293 -176.5152 -167.4475 -4.0507 -3.2122 -1.0788

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