GENERAL INFO

Title: 000218073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N6O3
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: -1060.24672761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5835 1.6387 0.5315 6.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7068 -132.9922 -130.8329 -18.4248 -2.7265 -0.8229

JOB |

Energies

Energy Value Units
SCF Done: -1060.24669215 Eh
Zero-point correction 0.340413 Eh
Thermal correction to Energy 0.362235 Eh
Thermal correction to Enthalpy 0.363179 Eh
Thermal correction to Gibbs Free Energy 0.287834 Eh
Sum of electronic and zero-point Energies -1059.906279 Eh
Sum of electronic and thermal Energies -1059.884457 Eh
Sum of electronic and thermal Enthalpies -1059.883513 Eh
Sum of electronic and thermal Free Energies -1059.958858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5470 -1.8120 -0.4028 6.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4299 -132.2242 -130.7546 17.9740 1.4063 -0.7120

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