GENERAL INFO

Title: 000011709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7002
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: -784.818522257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 5.4206 0.0001 5.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4649 -68.8830 -71.7653 -0.0028 -0.0046 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -784.818522257 Eh
Zero-point correction 0.192679 Eh
Thermal correction to Energy 0.204741 Eh
Thermal correction to Enthalpy 0.205685 Eh
Thermal correction to Gibbs Free Energy 0.153152 Eh
Sum of electronic and zero-point Energies -784.625843 Eh
Sum of electronic and thermal Energies -784.613781 Eh
Sum of electronic and thermal Enthalpies -784.612837 Eh
Sum of electronic and thermal Free Energies -784.665370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 5.4206 -0.0009 5.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4649 -68.8429 -71.7653 -0.0005 -0.0095 -0.0013

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