GENERAL INFO

Title: 000106669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 N 1 O 3 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: -1307.71844654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2594 2.3404 -2.9291 4.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7577 -131.1210 -145.9402 18.5059 -17.4313 -0.7511

JOB |

Energies

Energy Value Units
SCF Done: -1307.71843057 Eh
Zero-point correction 0.490876 Eh
Thermal correction to Energy 0.520154 Eh
Thermal correction to Enthalpy 0.521098 Eh
Thermal correction to Gibbs Free Energy 0.422816 Eh
Sum of electronic and zero-point Energies -1307.227554 Eh
Sum of electronic and thermal Energies -1307.198277 Eh
Sum of electronic and thermal Enthalpies -1307.197332 Eh
Sum of electronic and thermal Free Energies -1307.295614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2435 2.3624 -2.9237 4.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5505 -131.7014 -145.4106 18.4375 -16.6889 -0.7451

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