GENERAL INFO

Title: 000267806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6O3
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: -1020.99091584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0636 4.6439 0.9471 6.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6692 -116.7405 -127.7624 -8.0913 -12.3128 -0.5152

JOB |

Energies

Energy Value Units
SCF Done: -1020.99092916 Eh
Zero-point correction 0.313020 Eh
Thermal correction to Energy 0.332606 Eh
Thermal correction to Enthalpy 0.333550 Eh
Thermal correction to Gibbs Free Energy 0.264429 Eh
Sum of electronic and zero-point Energies -1020.677909 Eh
Sum of electronic and thermal Energies -1020.658323 Eh
Sum of electronic and thermal Enthalpies -1020.657379 Eh
Sum of electronic and thermal Free Energies -1020.726500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4680 3.7234 2.0831 6.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8878 -117.8827 -126.2972 -2.8731 -14.3272 3.2245

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