GENERAL INFO

Title: 000255812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N6O4
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: -1098.43814797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.0238 0.0002 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5627 -153.4591 -125.8348 0.0004 4.7414 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -1098.43815402 Eh
Zero-point correction 0.357344 Eh
Thermal correction to Energy 0.380929 Eh
Thermal correction to Enthalpy 0.381873 Eh
Thermal correction to Gibbs Free Energy 0.299927 Eh
Sum of electronic and zero-point Energies -1098.080810 Eh
Sum of electronic and thermal Energies -1098.057225 Eh
Sum of electronic and thermal Enthalpies -1098.056281 Eh
Sum of electronic and thermal Free Energies -1098.138227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -2.0238 0.0001 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5470 -153.5405 -125.8505 0.0005 4.7723 0.0094

Report data Creative Commons License
This HTML file Creative Commons License