GENERAL INFO

Title: 000023089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 1 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: -787.079845906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7954 -2.6886 -1.5762 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2533 -67.2623 -69.2475 0.1353 5.7925 0.2739

JOB |

Energies

Energy Value Units
SCF Done: -787.079816707 Eh
Zero-point correction 0.222740 Eh
Thermal correction to Energy 0.235651 Eh
Thermal correction to Enthalpy 0.236595 Eh
Thermal correction to Gibbs Free Energy 0.180861 Eh
Sum of electronic and zero-point Energies -786.857077 Eh
Sum of electronic and thermal Energies -786.844165 Eh
Sum of electronic and thermal Enthalpies -786.843221 Eh
Sum of electronic and thermal Free Energies -786.898955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8078 -2.4466 1.9255 3.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4024 -67.4488 -69.0971 0.3179 5.9725 -0.6053

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