GENERAL INFO

Title: 000251178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O8
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: -1441.93434442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1511 -3.0012 -0.8343 3.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4112 -182.6629 -181.7775 -3.7416 5.5388 -1.4096

JOB |

Energies

Energy Value Units
SCF Done: -1441.93428076 Eh
Zero-point correction 0.388734 Eh
Thermal correction to Energy 0.416410 Eh
Thermal correction to Enthalpy 0.417354 Eh
Thermal correction to Gibbs Free Energy 0.325101 Eh
Sum of electronic and zero-point Energies -1441.545547 Eh
Sum of electronic and thermal Energies -1441.517871 Eh
Sum of electronic and thermal Enthalpies -1441.516927 Eh
Sum of electronic and thermal Free Energies -1441.609180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2783 -2.6051 -1.6916 3.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9511 -180.9497 -182.7284 -7.3034 3.4196 -1.4084

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