GENERAL INFO

Title: 000134640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5
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: -740.284290028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0847 5.1981 1.7594 5.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7740 -99.8928 -102.9244 -0.6646 -1.5481 3.3848

JOB |

Energies

Energy Value Units
SCF Done: -740.284294167 Eh
Zero-point correction 0.280971 Eh
Thermal correction to Energy 0.296932 Eh
Thermal correction to Enthalpy 0.297877 Eh
Thermal correction to Gibbs Free Energy 0.238763 Eh
Sum of electronic and zero-point Energies -740.003323 Eh
Sum of electronic and thermal Energies -739.987362 Eh
Sum of electronic and thermal Enthalpies -739.986418 Eh
Sum of electronic and thermal Free Energies -740.045531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0887 5.4763 0.3420 5.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9914 -98.9843 -104.4297 -1.6742 -1.3177 2.1335

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