GENERAL INFO

Title: 000095454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -784.948301856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -5.2705 0.0002 5.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4615 -71.4038 -57.3397 -0.0008 -3.5001 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -784.948298292 Eh
Zero-point correction 0.193458 Eh
Thermal correction to Energy 0.206284 Eh
Thermal correction to Enthalpy 0.207228 Eh
Thermal correction to Gibbs Free Energy 0.152824 Eh
Sum of electronic and zero-point Energies -784.754841 Eh
Sum of electronic and thermal Energies -784.742014 Eh
Sum of electronic and thermal Enthalpies -784.741070 Eh
Sum of electronic and thermal Free Energies -784.795474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 5.2704 -0.0005 5.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5863 -70.9919 -57.2151 0.0009 3.4055 0.0032

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