GENERAL INFO

Title: 000249944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO2S
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: -1267.05671667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6187 -2.4044 -4.7130 5.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2583 -134.9478 -145.0919 -10.3621 -3.6961 -4.8545

JOB |

Energies

Energy Value Units
SCF Done: -1267.05679336 Eh
Zero-point correction 0.426602 Eh
Thermal correction to Energy 0.452674 Eh
Thermal correction to Enthalpy 0.453618 Eh
Thermal correction to Gibbs Free Energy 0.366394 Eh
Sum of electronic and zero-point Energies -1266.630191 Eh
Sum of electronic and thermal Energies -1266.604120 Eh
Sum of electronic and thermal Enthalpies -1266.603175 Eh
Sum of electronic and thermal Free Energies -1266.690399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9039 2.5686 -3.9472 5.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9845 -142.2804 -142.7423 2.6731 -0.2768 6.5307

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