GENERAL INFO

Title: 000235199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O
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: -815.393342839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9942 -1.1432 0.9797 1.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5921 -108.6421 -107.8200 -4.3026 -7.8755 -1.2523

JOB |

Energies

Energy Value Units
SCF Done: -815.393360326 Eh
Zero-point correction 0.286406 Eh
Thermal correction to Energy 0.302850 Eh
Thermal correction to Enthalpy 0.303794 Eh
Thermal correction to Gibbs Free Energy 0.240108 Eh
Sum of electronic and zero-point Energies -815.106954 Eh
Sum of electronic and thermal Energies -815.090510 Eh
Sum of electronic and thermal Enthalpies -815.089566 Eh
Sum of electronic and thermal Free Energies -815.153252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0134 -1.1342 -0.9706 1.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0352 -108.8499 -108.1727 3.5357 -7.6281 1.6219

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