GENERAL INFO

Title: 000165178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103933
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: -917.553225016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6845 -0.3291 -0.8992 2.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5544 -81.0730 -78.5846 0.7781 -4.0200 0.8262

JOB |

Energies

Energy Value Units
SCF Done: -917.553116512 Eh
Zero-point correction 0.242207 Eh
Thermal correction to Energy 0.257053 Eh
Thermal correction to Enthalpy 0.257998 Eh
Thermal correction to Gibbs Free Energy 0.198740 Eh
Sum of electronic and zero-point Energies -917.310909 Eh
Sum of electronic and thermal Energies -917.296063 Eh
Sum of electronic and thermal Enthalpies -917.295119 Eh
Sum of electronic and thermal Free Energies -917.354376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7198 -0.0930 0.8466 2.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9671 -81.1474 -78.6710 -2.3422 -3.5713 -1.6220

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