GENERAL INFO

Title: 000197459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 6 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: -1249.49705819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0196 3.0155 2.8790 4.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0377 -135.8192 -155.7463 7.8987 17.0319 -0.1452

JOB |

Energies

Energy Value Units
SCF Done: -1249.49706164 Eh
Zero-point correction 0.358679 Eh
Thermal correction to Energy 0.384191 Eh
Thermal correction to Enthalpy 0.385135 Eh
Thermal correction to Gibbs Free Energy 0.299950 Eh
Sum of electronic and zero-point Energies -1249.138383 Eh
Sum of electronic and thermal Energies -1249.112870 Eh
Sum of electronic and thermal Enthalpies -1249.111926 Eh
Sum of electronic and thermal Free Energies -1249.197112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9620 -3.8647 1.5992 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1373 -138.9070 -154.3692 12.8122 -10.5474 7.5295

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