GENERAL INFO

Title: 000049057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1226.76678546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1623 -0.4936 -2.4869 2.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3469 -113.2471 -129.5120 -13.2620 -0.4199 -1.1098

JOB |

Energies

Energy Value Units
SCF Done: -1226.76675296 Eh
Zero-point correction 0.379862 Eh
Thermal correction to Energy 0.401927 Eh
Thermal correction to Enthalpy 0.402871 Eh
Thermal correction to Gibbs Free Energy 0.326321 Eh
Sum of electronic and zero-point Energies -1226.386891 Eh
Sum of electronic and thermal Energies -1226.364826 Eh
Sum of electronic and thermal Enthalpies -1226.363882 Eh
Sum of electronic and thermal Free Energies -1226.440432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6108 1.9638 -1.8832 2.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4827 -126.8151 -126.3979 -3.4676 -10.5757 1.2887

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