GENERAL INFO

Title: 000047660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 N 1 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1496.45505412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4611 -12.7806 1.8920 23.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2474 -99.7450 -146.7250 -74.9362 1.1695 7.9913

JOB |

Energies

Energy Value Units
SCF Done: -1496.45511203 Eh
Zero-point correction 0.518322 Eh
Thermal correction to Energy 0.550090 Eh
Thermal correction to Enthalpy 0.551035 Eh
Thermal correction to Gibbs Free Energy 0.451586 Eh
Sum of electronic and zero-point Energies -1495.936790 Eh
Sum of electronic and thermal Energies -1495.905022 Eh
Sum of electronic and thermal Enthalpies -1495.904078 Eh
Sum of electronic and thermal Free Energies -1496.003526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.0238 -6.7231 1.4532 22.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1742 -125.0353 -152.2332 -46.9509 -1.2720 6.9953

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