GENERAL INFO

Title: 000294636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O4
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: -1094.87821669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0156 -1.0663 -1.4751 2.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4084 -135.6453 -130.7409 17.5255 -4.8851 -6.0091

JOB |

Energies

Energy Value Units
SCF Done: -1094.87822131 Eh
Zero-point correction 0.292311 Eh
Thermal correction to Energy 0.311932 Eh
Thermal correction to Enthalpy 0.312877 Eh
Thermal correction to Gibbs Free Energy 0.243741 Eh
Sum of electronic and zero-point Energies -1094.585910 Eh
Sum of electronic and thermal Energies -1094.566289 Eh
Sum of electronic and thermal Enthalpies -1094.565345 Eh
Sum of electronic and thermal Free Energies -1094.634481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7521 -1.6697 -1.2334 2.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3822 -142.5470 -128.4244 10.0749 -9.3915 -3.1433

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