GENERAL INFO

Title: 000161814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 6 O 4
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: -1290.04226707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5333 -5.5697 -1.3351 6.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0613 -152.2469 -164.1722 -9.1589 4.6026 -7.9024

JOB |

Energies

Energy Value Units
SCF Done: -1290.04224216 Eh
Zero-point correction 0.412814 Eh
Thermal correction to Energy 0.438981 Eh
Thermal correction to Enthalpy 0.439925 Eh
Thermal correction to Gibbs Free Energy 0.354378 Eh
Sum of electronic and zero-point Energies -1289.629428 Eh
Sum of electronic and thermal Energies -1289.603261 Eh
Sum of electronic and thermal Enthalpies -1289.602317 Eh
Sum of electronic and thermal Free Energies -1289.687865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4560 0.0434 -3.9382 6.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7470 -165.5350 -150.3315 -4.5476 1.7683 -9.4451

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