GENERAL INFO

Title: 000231329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O
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: -854.659891634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0349 3.4719 -1.8477 4.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9712 -119.6510 -114.3119 4.8314 -6.1691 2.8549

JOB |

Energies

Energy Value Units
SCF Done: -854.659889648 Eh
Zero-point correction 0.316135 Eh
Thermal correction to Energy 0.333264 Eh
Thermal correction to Enthalpy 0.334208 Eh
Thermal correction to Gibbs Free Energy 0.270974 Eh
Sum of electronic and zero-point Energies -854.343754 Eh
Sum of electronic and thermal Energies -854.326626 Eh
Sum of electronic and thermal Enthalpies -854.325682 Eh
Sum of electronic and thermal Free Energies -854.388916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0748 -3.9204 0.1195 4.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5845 -120.5867 -113.5167 7.2101 1.3560 0.5466

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