GENERAL INFO

Title: 000068788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 4 O 2 S 1
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: -1428.11741241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5400 -1.4236 -0.9792 6.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3725 -139.0769 -151.0255 21.2749 1.7963 2.9859

JOB |

Energies

Energy Value Units
SCF Done: -1428.11738756 Eh
Zero-point correction 0.392052 Eh
Thermal correction to Energy 0.415454 Eh
Thermal correction to Enthalpy 0.416398 Eh
Thermal correction to Gibbs Free Energy 0.337922 Eh
Sum of electronic and zero-point Energies -1427.725335 Eh
Sum of electronic and thermal Energies -1427.701933 Eh
Sum of electronic and thermal Enthalpies -1427.700989 Eh
Sum of electronic and thermal Free Energies -1427.779465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4884 -1.4856 1.2047 6.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2641 -138.5563 -151.5889 -20.3110 0.8727 -1.2295

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