GENERAL INFO

Title: 000048858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 6 O 3
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: -1099.36256777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9196 1.1313 -1.1481 1.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6762 -123.2266 -147.6681 2.8453 11.3922 2.8230

JOB |

Energies

Energy Value Units
SCF Done: -1099.36253712 Eh
Zero-point correction 0.363755 Eh
Thermal correction to Energy 0.386771 Eh
Thermal correction to Enthalpy 0.387715 Eh
Thermal correction to Gibbs Free Energy 0.311140 Eh
Sum of electronic and zero-point Energies -1098.998782 Eh
Sum of electronic and thermal Energies -1098.975767 Eh
Sum of electronic and thermal Enthalpies -1098.974822 Eh
Sum of electronic and thermal Free Energies -1099.051397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0474 -1.2384 0.9020 1.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4874 -125.1502 -145.4771 -1.5566 -11.2814 8.5887

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