GENERAL INFO

Title: 000227526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O2
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: -891.703843422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9015 4.9205 -0.2497 10.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4352 -119.0481 -105.4028 14.7992 -11.9360 -3.4171

JOB |

Energies

Energy Value Units
SCF Done: -891.703758269 Eh
Zero-point correction 0.310477 Eh
Thermal correction to Energy 0.330695 Eh
Thermal correction to Enthalpy 0.331639 Eh
Thermal correction to Gibbs Free Energy 0.258446 Eh
Sum of electronic and zero-point Energies -891.393281 Eh
Sum of electronic and thermal Energies -891.373063 Eh
Sum of electronic and thermal Enthalpies -891.372119 Eh
Sum of electronic and thermal Free Energies -891.445313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2590 -2.8159 3.1380 10.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7211 -113.5811 -115.7564 0.2907 15.0939 7.6795

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