GENERAL INFO

Title: 000136434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 3 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: -860.016944299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 -0.8021 -2.1619 2.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4548 -75.0320 -72.3219 0.1021 0.1811 2.0481

JOB |

Energies

Energy Value Units
SCF Done: -860.016912291 Eh
Zero-point correction 0.196531 Eh
Thermal correction to Energy 0.210448 Eh
Thermal correction to Enthalpy 0.211392 Eh
Thermal correction to Gibbs Free Energy 0.154071 Eh
Sum of electronic and zero-point Energies -859.820381 Eh
Sum of electronic and thermal Energies -859.806464 Eh
Sum of electronic and thermal Enthalpies -859.805520 Eh
Sum of electronic and thermal Free Energies -859.862842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4391 2.2402 0.3238 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6096 -67.4736 -75.9995 0.7141 -0.7726 0.4819

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