GENERAL INFO

Title: 000158939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 6
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: -1307.70202383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0884 -6.5749 4.6577 15.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0275 -132.4437 -145.5496 34.0198 1.3946 7.9474

JOB |

Energies

Energy Value Units
SCF Done: -1307.70200758 Eh
Zero-point correction 0.366030 Eh
Thermal correction to Energy 0.392074 Eh
Thermal correction to Enthalpy 0.393018 Eh
Thermal correction to Gibbs Free Energy 0.306950 Eh
Sum of electronic and zero-point Energies -1307.335978 Eh
Sum of electronic and thermal Energies -1307.309934 Eh
Sum of electronic and thermal Enthalpies -1307.308989 Eh
Sum of electronic and thermal Free Energies -1307.395058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5799 9.9242 -5.0797 15.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1410 -162.2299 -146.1656 -54.6175 -1.1248 9.2318

Report data Creative Commons License
This HTML file Creative Commons License