GENERAL INFO

Title: 000228595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142248
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: -1290.27398623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4538 -2.2371 -3.9224 7.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4605 -174.3151 -139.7591 -3.2209 21.6598 0.5136

JOB |

Energies

Energy Value Units
SCF Done: -1290.27391196 Eh
Zero-point correction 0.355268 Eh
Thermal correction to Energy 0.379758 Eh
Thermal correction to Enthalpy 0.380702 Eh
Thermal correction to Gibbs Free Energy 0.296591 Eh
Sum of electronic and zero-point Energies -1289.918644 Eh
Sum of electronic and thermal Energies -1289.894154 Eh
Sum of electronic and thermal Enthalpies -1289.893210 Eh
Sum of electronic and thermal Free Energies -1289.977321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5964 -2.6969 -3.3552 7.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9147 -173.6598 -139.9166 0.6192 20.6461 6.8787

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