GENERAL INFO

Title: 000130214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 5
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: -1232.51879963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2440 0.8040 0.6358 1.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8729 -151.6255 -145.9193 -0.8096 -18.0649 -6.8536

JOB |

Energies

Energy Value Units
SCF Done: -1232.51877714 Eh
Zero-point correction 0.365736 Eh
Thermal correction to Energy 0.389281 Eh
Thermal correction to Enthalpy 0.390225 Eh
Thermal correction to Gibbs Free Energy 0.309932 Eh
Sum of electronic and zero-point Energies -1232.153042 Eh
Sum of electronic and thermal Energies -1232.129496 Eh
Sum of electronic and thermal Enthalpies -1232.128552 Eh
Sum of electronic and thermal Free Energies -1232.208845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2240 -0.8486 0.5829 1.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6262 -152.3518 -145.5245 -2.9355 17.8969 5.9829

Report data Creative Commons License
This HTML file Creative Commons License