GENERAL INFO

Title: 000267275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N6O4
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: -1137.80571552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6140 -2.2367 -0.0696 3.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1353 -142.6846 -152.6914 -9.5722 5.8555 -3.5938

JOB |

Energies

Energy Value Units
SCF Done: -1137.80574271 Eh
Zero-point correction 0.390529 Eh
Thermal correction to Energy 0.414100 Eh
Thermal correction to Enthalpy 0.415044 Eh
Thermal correction to Gibbs Free Energy 0.337309 Eh
Sum of electronic and zero-point Energies -1137.415214 Eh
Sum of electronic and thermal Energies -1137.391643 Eh
Sum of electronic and thermal Enthalpies -1137.390699 Eh
Sum of electronic and thermal Free Energies -1137.468434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4305 -2.4351 -0.0392 3.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6709 -141.7249 -152.3622 11.9143 5.2527 4.3928

Report data Creative Commons License
This HTML file Creative Commons License