GENERAL INFO

Title: 000033329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 1 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: -1189.67622130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0135 -0.8356 0.6524 2.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7387 -119.6315 -125.7277 -11.1924 -9.4344 -0.3797

JOB |

Energies

Energy Value Units
SCF Done: -1189.67616238 Eh
Zero-point correction 0.379706 Eh
Thermal correction to Energy 0.402210 Eh
Thermal correction to Enthalpy 0.403154 Eh
Thermal correction to Gibbs Free Energy 0.327558 Eh
Sum of electronic and zero-point Energies -1189.296456 Eh
Sum of electronic and thermal Energies -1189.273953 Eh
Sum of electronic and thermal Enthalpies -1189.273009 Eh
Sum of electronic and thermal Free Energies -1189.348604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0744 -0.9370 -0.0076 2.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4814 -119.4559 -130.5158 8.3023 -13.0064 0.4394

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