GENERAL INFO

Title: 000229610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2S
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: -1188.57300431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 3.1623 -1.9614 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5892 -129.9017 -125.9523 4.2151 -0.7948 5.9490

JOB |

Energies

Energy Value Units
SCF Done: -1188.57304670 Eh
Zero-point correction 0.370575 Eh
Thermal correction to Energy 0.393235 Eh
Thermal correction to Enthalpy 0.394179 Eh
Thermal correction to Gibbs Free Energy 0.313921 Eh
Sum of electronic and zero-point Energies -1188.202472 Eh
Sum of electronic and thermal Energies -1188.179812 Eh
Sum of electronic and thermal Enthalpies -1188.178868 Eh
Sum of electronic and thermal Free Energies -1188.259126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 -1.7724 -3.2792 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2142 -124.3947 -133.3585 2.1427 1.2185 -5.5827

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