GENERAL INFO

Title: 000121865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 O 4
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: -1081.10782414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5966 2.6480 3.9333 9.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7858 -135.1753 -132.8243 -6.1312 -9.4670 -6.4603

JOB |

Energies

Energy Value Units
SCF Done: -1081.10778349 Eh
Zero-point correction 0.346834 Eh
Thermal correction to Energy 0.369365 Eh
Thermal correction to Enthalpy 0.370310 Eh
Thermal correction to Gibbs Free Energy 0.292414 Eh
Sum of electronic and zero-point Energies -1080.760950 Eh
Sum of electronic and thermal Energies -1080.738418 Eh
Sum of electronic and thermal Enthalpies -1080.737474 Eh
Sum of electronic and thermal Free Energies -1080.815370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6935 -6.0876 -0.3672 9.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0297 -136.1429 -130.0633 -5.7595 -3.0453 -5.5522

Report data Creative Commons License
This HTML file Creative Commons License