GENERAL INFO

Title: 000066358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39472
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: -784.937501209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 5.3934 -0.0002 5.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8121 -65.0900 -64.6021 -0.0008 0.1013 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -784.937501209 Eh
Zero-point correction 0.195136 Eh
Thermal correction to Energy 0.207909 Eh
Thermal correction to Enthalpy 0.208853 Eh
Thermal correction to Gibbs Free Energy 0.153976 Eh
Sum of electronic and zero-point Energies -784.742366 Eh
Sum of electronic and thermal Energies -784.729592 Eh
Sum of electronic and thermal Enthalpies -784.728648 Eh
Sum of electronic and thermal Free Energies -784.783525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 5.3934 0.0001 5.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8120 -64.5932 -64.6022 -0.0006 0.0969 -0.0002

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