GENERAL INFO

Title: 000069014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -863.320981720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 5.3932 -0.0010 5.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9401 -81.5944 -84.5021 0.0015 -0.0368 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -863.320981720 Eh
Zero-point correction 0.248716 Eh
Thermal correction to Energy 0.264379 Eh
Thermal correction to Enthalpy 0.265323 Eh
Thermal correction to Gibbs Free Energy 0.202914 Eh
Sum of electronic and zero-point Energies -863.072266 Eh
Sum of electronic and thermal Energies -863.056603 Eh
Sum of electronic and thermal Enthalpies -863.055659 Eh
Sum of electronic and thermal Free Energies -863.118068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 5.3932 -0.0008 5.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9401 -81.5610 -84.5022 0.0007 -0.0238 -0.0019

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