GENERAL INFO

Title: 000260619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O
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: -816.526974650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9141 -0.3521 1.2987 6.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5544 -99.9595 -111.4232 -11.8658 3.9734 0.3883

JOB |

Energies

Energy Value Units
SCF Done: -816.526964971 Eh
Zero-point correction 0.305109 Eh
Thermal correction to Energy 0.324992 Eh
Thermal correction to Enthalpy 0.325936 Eh
Thermal correction to Gibbs Free Energy 0.253992 Eh
Sum of electronic and zero-point Energies -816.221856 Eh
Sum of electronic and thermal Energies -816.201973 Eh
Sum of electronic and thermal Enthalpies -816.201029 Eh
Sum of electronic and thermal Free Energies -816.272973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9162 0.4776 -1.2469 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6235 -100.4608 -111.1140 12.9602 -3.2073 0.9595

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