GENERAL INFO

Title: 000100461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 10 O 4
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: -1390.70862509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4150 -5.7509 -0.2054 5.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8978 -165.1515 -165.7304 -5.1099 7.7803 1.0685

JOB |

Energies

Energy Value Units
SCF Done: -1390.70850998 Eh
Zero-point correction 0.343734 Eh
Thermal correction to Energy 0.369953 Eh
Thermal correction to Enthalpy 0.370897 Eh
Thermal correction to Gibbs Free Energy 0.282151 Eh
Sum of electronic and zero-point Energies -1390.364776 Eh
Sum of electronic and thermal Energies -1390.338557 Eh
Sum of electronic and thermal Enthalpies -1390.337613 Eh
Sum of electronic and thermal Free Energies -1390.426359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4269 -0.6613 5.7154 5.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.9590 -165.8939 -162.0276 7.4959 -4.5690 0.6215

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