GENERAL INFO

Title: 000281956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O6
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: -1289.09396182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1810 -1.4306 -0.8196 9.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2232 -156.1344 -151.8699 -2.3736 11.0530 -2.2395

JOB |

Energies

Energy Value Units
SCF Done: -1289.09394994 Eh
Zero-point correction 0.333484 Eh
Thermal correction to Energy 0.356241 Eh
Thermal correction to Enthalpy 0.357186 Eh
Thermal correction to Gibbs Free Energy 0.277786 Eh
Sum of electronic and zero-point Energies -1288.760466 Eh
Sum of electronic and thermal Energies -1288.737709 Eh
Sum of electronic and thermal Enthalpies -1288.736764 Eh
Sum of electronic and thermal Free Energies -1288.816164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2308 -1.0538 0.8328 9.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6269 -156.0308 -151.6384 0.3422 11.2468 2.5681

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