GENERAL INFO

Title: 000114474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 N 1 O 4 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: -1422.08476696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0086 9.3268 -5.2336 20.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.3325 -151.4315 -158.4260 47.6744 -35.9119 3.3350

JOB |

Energies

Energy Value Units
SCF Done: -1422.08475503 Eh
Zero-point correction 0.526370 Eh
Thermal correction to Energy 0.555631 Eh
Thermal correction to Enthalpy 0.556575 Eh
Thermal correction to Gibbs Free Energy 0.462977 Eh
Sum of electronic and zero-point Energies -1421.558385 Eh
Sum of electronic and thermal Energies -1421.529124 Eh
Sum of electronic and thermal Enthalpies -1421.528180 Eh
Sum of electronic and thermal Free Energies -1421.621778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3778 8.9449 -4.5773 20.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5453 -147.6227 -154.5117 39.9150 -25.5356 -1.0010

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