GENERAL INFO

Title: 000221369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N3O2
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: -668.126894402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9450 1.7715 -2.8157 3.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7911 -85.6523 -84.6257 12.5470 12.2278 -3.0914

JOB |

Energies

Energy Value Units
SCF Done: -668.127007486 Eh
Zero-point correction 0.285205 Eh
Thermal correction to Energy 0.300310 Eh
Thermal correction to Enthalpy 0.301254 Eh
Thermal correction to Gibbs Free Energy 0.243731 Eh
Sum of electronic and zero-point Energies -667.841802 Eh
Sum of electronic and thermal Energies -667.826698 Eh
Sum of electronic and thermal Enthalpies -667.825753 Eh
Sum of electronic and thermal Free Energies -667.883276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9668 1.1945 3.0907 3.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2902 -87.3470 -83.6965 -14.4989 9.7338 2.6887

Report data Creative Commons License
This HTML file Creative Commons License