GENERAL INFO

Title: 000074761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1107.75149325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8585 1.6218 1.6407 2.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4367 -78.6133 -75.7878 -1.4303 2.5852 -0.1468

JOB |

Energies

Energy Value Units
SCF Done: -1107.75150269 Eh
Zero-point correction 0.190702 Eh
Thermal correction to Energy 0.203950 Eh
Thermal correction to Enthalpy 0.204894 Eh
Thermal correction to Gibbs Free Energy 0.149508 Eh
Sum of electronic and zero-point Energies -1107.560800 Eh
Sum of electronic and thermal Energies -1107.547552 Eh
Sum of electronic and thermal Enthalpies -1107.546608 Eh
Sum of electronic and thermal Free Energies -1107.601994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9332 1.4717 -1.6944 2.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6729 -72.9591 -78.6017 2.1938 2.2984 -0.7411

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