GENERAL INFO

Title: 000178798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104360
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: -1189.72502839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0270 -0.0748 -1.2827 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8660 -119.9041 -129.3151 -7.5356 -4.0269 7.0493

JOB |

Energies

Energy Value Units
SCF Done: -1189.72501323 Eh
Zero-point correction 0.386298 Eh
Thermal correction to Energy 0.406206 Eh
Thermal correction to Enthalpy 0.407150 Eh
Thermal correction to Gibbs Free Energy 0.332030 Eh
Sum of electronic and zero-point Energies -1189.338715 Eh
Sum of electronic and thermal Energies -1189.318807 Eh
Sum of electronic and thermal Enthalpies -1189.317863 Eh
Sum of electronic and thermal Free Energies -1189.392983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0361 0.2026 -1.2611 1.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8951 -124.9369 -130.2586 -8.8955 -5.4646 4.9257

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