GENERAL INFO

Title: 000255731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N4O3
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: -915.113694225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 0.0219 -1.0800 1.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3416 -117.6197 -114.2290 0.0814 0.0277 -0.0904

JOB |

Energies

Energy Value Units
SCF Done: -915.113793376 Eh
Zero-point correction 0.370447 Eh
Thermal correction to Energy 0.389252 Eh
Thermal correction to Enthalpy 0.390197 Eh
Thermal correction to Gibbs Free Energy 0.324059 Eh
Sum of electronic and zero-point Energies -914.743347 Eh
Sum of electronic and thermal Energies -914.724541 Eh
Sum of electronic and thermal Enthalpies -914.723597 Eh
Sum of electronic and thermal Free Energies -914.789734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0259 1.0799 1.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4961 -117.4611 -114.6118 -0.1589 0.0715 0.0561

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