GENERAL INFO

Title: 000160683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 2 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: -917.553063578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4778 -2.0511 0.6348 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1072 -78.1162 -83.4758 2.8052 -4.1727 -7.4493

JOB |

Energies

Energy Value Units
SCF Done: -917.553074694 Eh
Zero-point correction 0.242019 Eh
Thermal correction to Energy 0.257831 Eh
Thermal correction to Enthalpy 0.258775 Eh
Thermal correction to Gibbs Free Energy 0.197227 Eh
Sum of electronic and zero-point Energies -917.311055 Eh
Sum of electronic and thermal Energies -917.295244 Eh
Sum of electronic and thermal Enthalpies -917.294300 Eh
Sum of electronic and thermal Free Energies -917.355848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3542 -1.9726 1.0335 2.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0189 -81.4959 -80.4947 1.7676 -4.8850 -7.5443

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