GENERAL INFO

Title: 000281480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O6
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: -1290.29023310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0477 -0.3294 -1.1393 11.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2757 -153.3849 -159.6475 7.2140 -1.2066 8.7848

JOB |

Energies

Energy Value Units
SCF Done: -1290.29026452 Eh
Zero-point correction 0.354682 Eh
Thermal correction to Energy 0.379787 Eh
Thermal correction to Enthalpy 0.380732 Eh
Thermal correction to Gibbs Free Energy 0.297229 Eh
Sum of electronic and zero-point Energies -1289.935583 Eh
Sum of electronic and thermal Energies -1289.910477 Eh
Sum of electronic and thermal Enthalpies -1289.909533 Eh
Sum of electronic and thermal Free Energies -1289.993035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8738 -0.7469 2.1609 11.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2692 -160.3488 -152.4326 -6.9237 -3.8714 7.6324

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