GENERAL INFO

Title: 000151205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94539
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: -917.566050749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4086 -0.5921 -0.5856 0.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3285 -78.2199 -83.2930 5.4233 7.6155 -2.7607

JOB |

Energies

Energy Value Units
SCF Done: -917.566028316 Eh
Zero-point correction 0.245402 Eh
Thermal correction to Energy 0.260085 Eh
Thermal correction to Enthalpy 0.261029 Eh
Thermal correction to Gibbs Free Energy 0.202160 Eh
Sum of electronic and zero-point Energies -917.320626 Eh
Sum of electronic and thermal Energies -917.305944 Eh
Sum of electronic and thermal Enthalpies -917.305000 Eh
Sum of electronic and thermal Free Energies -917.363868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4604 -0.2493 0.7655 0.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2871 -79.6771 -80.4416 4.3974 -7.9601 2.9805

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