GENERAL INFO

Title: 000256823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N4O
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: -723.235915088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0099 6.9856 -2.8583 9.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6277 -117.1536 -99.2521 33.0525 -3.5291 11.7061

JOB |

Energies

Energy Value Units
SCF Done: -723.235861672 Eh
Zero-point correction 0.282985 Eh
Thermal correction to Energy 0.300406 Eh
Thermal correction to Enthalpy 0.301350 Eh
Thermal correction to Gibbs Free Energy 0.235427 Eh
Sum of electronic and zero-point Energies -722.952877 Eh
Sum of electronic and thermal Energies -722.935456 Eh
Sum of electronic and thermal Enthalpies -722.934512 Eh
Sum of electronic and thermal Free Energies -723.000435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7585 3.0759 -4.8401 9.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9703 -90.6728 -101.5777 22.5218 -17.0077 1.5822

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