GENERAL INFO

Title: 000126036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1156.42430384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3131 -0.2488 4.5342 6.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0792 -136.1624 -134.6723 14.3489 22.8808 0.8164

JOB |

Energies

Energy Value Units
SCF Done: -1156.42431697 Eh
Zero-point correction 0.349757 Eh
Thermal correction to Energy 0.375056 Eh
Thermal correction to Enthalpy 0.376001 Eh
Thermal correction to Gibbs Free Energy 0.291397 Eh
Sum of electronic and zero-point Energies -1156.074560 Eh
Sum of electronic and thermal Energies -1156.049261 Eh
Sum of electronic and thermal Enthalpies -1156.048316 Eh
Sum of electronic and thermal Free Energies -1156.132920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2973 0.4853 -4.5307 6.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8735 -135.3781 -134.8174 -14.3887 -23.6918 1.9192

Report data Creative Commons License
This HTML file Creative Commons License