GENERAL INFO

Title: 000284060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6O6
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: -1246.36099668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0567 6.9465 -3.1605 8.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5769 -122.0777 -138.7357 -0.9652 -0.3514 -2.0064

JOB |

Energies

Energy Value Units
SCF Done: -1246.36088869 Eh
Zero-point correction 0.320096 Eh
Thermal correction to Energy 0.345072 Eh
Thermal correction to Enthalpy 0.346016 Eh
Thermal correction to Gibbs Free Energy 0.263626 Eh
Sum of electronic and zero-point Energies -1246.040793 Eh
Sum of electronic and thermal Energies -1246.015817 Eh
Sum of electronic and thermal Enthalpies -1246.014873 Eh
Sum of electronic and thermal Free Energies -1246.097263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3548 -6.5047 -3.7451 8.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8853 -123.5761 -138.4681 0.0923 1.5287 3.2553

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