GENERAL INFO

Title: 000033183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1469.99216338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2928 -1.2792 0.1470 5.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6816 -164.3974 -158.4403 -6.6860 0.1847 -0.1413

JOB |

Energies

Energy Value Units
SCF Done: -1469.99218155 Eh
Zero-point correction 0.463390 Eh
Thermal correction to Energy 0.492725 Eh
Thermal correction to Enthalpy 0.493669 Eh
Thermal correction to Gibbs Free Energy 0.399002 Eh
Sum of electronic and zero-point Energies -1469.528792 Eh
Sum of electronic and thermal Energies -1469.499457 Eh
Sum of electronic and thermal Enthalpies -1469.498513 Eh
Sum of electronic and thermal Free Energies -1469.593179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2867 -1.3091 0.0929 5.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0241 -164.6655 -158.4572 -7.5327 -0.0820 -0.3543

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