GENERAL INFO

Title: 000286681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6O5
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: -1170.06437433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 -0.0859 2.3174 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6195 -114.9329 -127.4063 -15.7041 6.7960 21.0672

JOB |

Energies

Energy Value Units
SCF Done: -1170.06435855 Eh
Zero-point correction 0.298382 Eh
Thermal correction to Energy 0.319949 Eh
Thermal correction to Enthalpy 0.320893 Eh
Thermal correction to Gibbs Free Energy 0.247211 Eh
Sum of electronic and zero-point Energies -1169.765976 Eh
Sum of electronic and thermal Energies -1169.744409 Eh
Sum of electronic and thermal Enthalpies -1169.743465 Eh
Sum of electronic and thermal Free Energies -1169.817148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2873 1.8994 -1.2999 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5676 -111.1114 -144.2460 16.4382 22.3437 8.0670

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