GENERAL INFO

Title: 000213310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2S
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: -1225.58013523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0740 -0.6561 -0.7685 1.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4504 -129.7858 -127.7170 -6.2325 4.2234 5.7299

JOB |

Energies

Energy Value Units
SCF Done: -1225.58003428 Eh
Zero-point correction 0.357644 Eh
Thermal correction to Energy 0.378574 Eh
Thermal correction to Enthalpy 0.379518 Eh
Thermal correction to Gibbs Free Energy 0.305988 Eh
Sum of electronic and zero-point Energies -1225.222390 Eh
Sum of electronic and thermal Energies -1225.201461 Eh
Sum of electronic and thermal Enthalpies -1225.200516 Eh
Sum of electronic and thermal Free Energies -1225.274046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1231 0.7986 -0.5256 1.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4670 -123.9048 -131.3862 -6.1425 -8.1208 -3.8641

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