GENERAL INFO

Title: 000141865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73037
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: -784.830250252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8552 5.4420 0.0022 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8976 -68.0899 -71.1123 4.6557 0.0021 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -784.830233097 Eh
Zero-point correction 0.190776 Eh
Thermal correction to Energy 0.202978 Eh
Thermal correction to Enthalpy 0.203923 Eh
Thermal correction to Gibbs Free Energy 0.153399 Eh
Sum of electronic and zero-point Energies -784.639457 Eh
Sum of electronic and thermal Energies -784.627255 Eh
Sum of electronic and thermal Enthalpies -784.626310 Eh
Sum of electronic and thermal Free Energies -784.676834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0060 5.3882 -0.0003 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9600 -67.9155 -71.1124 -4.7555 0.0004 -0.0005

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