GENERAL INFO

Title: 000027275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1339.91876900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8150 0.2444 3.1053 4.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5380 -130.7772 -144.8010 -0.9715 0.8757 -2.6713

JOB |

Energies

Energy Value Units
SCF Done: -1339.91874628 Eh
Zero-point correction 0.387813 Eh
Thermal correction to Energy 0.411417 Eh
Thermal correction to Enthalpy 0.412362 Eh
Thermal correction to Gibbs Free Energy 0.331310 Eh
Sum of electronic and zero-point Energies -1339.530933 Eh
Sum of electronic and thermal Energies -1339.507329 Eh
Sum of electronic and thermal Enthalpies -1339.506385 Eh
Sum of electronic and thermal Free Energies -1339.587436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9397 -0.2230 -2.9483 4.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9689 -130.9277 -144.7063 1.5885 1.3175 1.9379

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