GENERAL INFO

Title: 000289467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N5O3
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: -1045.35038517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 3.1236 0.5667 3.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6828 -105.3404 -134.4955 -12.1097 -5.8321 6.4161

JOB |

Energies

Energy Value Units
SCF Done: -1045.35034253 Eh
Zero-point correction 0.366635 Eh
Thermal correction to Energy 0.391887 Eh
Thermal correction to Enthalpy 0.392831 Eh
Thermal correction to Gibbs Free Energy 0.309642 Eh
Sum of electronic and zero-point Energies -1044.983708 Eh
Sum of electronic and thermal Energies -1044.958456 Eh
Sum of electronic and thermal Enthalpies -1044.957512 Eh
Sum of electronic and thermal Free Energies -1045.040701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 -3.1720 0.0738 3.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4918 -103.0148 -135.5786 -12.7817 4.2583 -1.8965

Report data Creative Commons License
This HTML file Creative Commons License