GENERAL INFO

Title: 000130090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -861.092528849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5259 -1.1039 -1.8271 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3372 -72.7578 -75.2940 -6.3413 1.0025 -2.5697

JOB |

Energies

Energy Value Units
SCF Done: -861.092481406 Eh
Zero-point correction 0.206920 Eh
Thermal correction to Energy 0.218742 Eh
Thermal correction to Enthalpy 0.219687 Eh
Thermal correction to Gibbs Free Energy 0.169091 Eh
Sum of electronic and zero-point Energies -860.885561 Eh
Sum of electronic and thermal Energies -860.873739 Eh
Sum of electronic and thermal Enthalpies -860.872795 Eh
Sum of electronic and thermal Free Energies -860.923390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5556 1.3050 1.6624 2.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8651 -72.7778 -74.0615 5.6458 -1.9422 -2.6755

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