GENERAL INFO

Title: 000049045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 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: -1305.26212411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7608 2.2131 2.5002 3.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0639 -142.9670 -145.2997 4.8883 -1.4416 -2.6017

JOB |

Energies

Energy Value Units
SCF Done: -1305.26212108 Eh
Zero-point correction 0.435233 Eh
Thermal correction to Energy 0.461335 Eh
Thermal correction to Enthalpy 0.462279 Eh
Thermal correction to Gibbs Free Energy 0.375160 Eh
Sum of electronic and zero-point Energies -1304.826888 Eh
Sum of electronic and thermal Energies -1304.800786 Eh
Sum of electronic and thermal Enthalpies -1304.799842 Eh
Sum of electronic and thermal Free Energies -1304.886961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8043 2.1972 -2.5004 3.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3691 -143.2319 -145.4027 -5.5218 -0.7376 2.7856

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