GENERAL INFO

Title: 000244875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O6
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: -1136.98343350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6079 -0.0232 -0.4468 6.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3591 -142.9697 -121.5692 -5.2939 -12.6912 1.1962

JOB |

Energies

Energy Value Units
SCF Done: -1136.98341251 Eh
Zero-point correction 0.311683 Eh
Thermal correction to Energy 0.333492 Eh
Thermal correction to Enthalpy 0.334436 Eh
Thermal correction to Gibbs Free Energy 0.259340 Eh
Sum of electronic and zero-point Energies -1136.671729 Eh
Sum of electronic and thermal Energies -1136.649920 Eh
Sum of electronic and thermal Enthalpies -1136.648976 Eh
Sum of electronic and thermal Free Energies -1136.724073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5469 0.9505 0.3096 6.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2359 -124.2030 -142.2138 13.8590 -2.8083 3.3700

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