GENERAL INFO

Title: 000184430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 1 S 2
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: -1068.47480935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9664 -2.5523 0.0050 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0516 -70.0366 -64.6209 11.0774 -1.4125 2.4533

JOB |

Energies

Energy Value Units
SCF Done: -1068.47477513 Eh
Zero-point correction 0.161818 Eh
Thermal correction to Energy 0.174047 Eh
Thermal correction to Enthalpy 0.174991 Eh
Thermal correction to Gibbs Free Energy 0.120328 Eh
Sum of electronic and zero-point Energies -1068.312957 Eh
Sum of electronic and thermal Energies -1068.300728 Eh
Sum of electronic and thermal Enthalpies -1068.299784 Eh
Sum of electronic and thermal Free Energies -1068.354447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9288 -2.5461 -0.3193 2.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1890 -70.7450 -64.2004 11.8484 -0.3165 0.3859

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