GENERAL INFO

Title: 000222484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2S
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: -823.030693056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8464 0.0670 -0.0244 0.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2053 -75.7109 -68.2719 -5.7040 0.0672 -0.0288

JOB |

Energies

Energy Value Units
SCF Done: -823.030694341 Eh
Zero-point correction 0.199994 Eh
Thermal correction to Energy 0.213673 Eh
Thermal correction to Enthalpy 0.214617 Eh
Thermal correction to Gibbs Free Energy 0.155348 Eh
Sum of electronic and zero-point Energies -822.830701 Eh
Sum of electronic and thermal Energies -822.817022 Eh
Sum of electronic and thermal Enthalpies -822.816078 Eh
Sum of electronic and thermal Free Energies -822.875347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8472 0.0571 0.0242 0.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8753 -75.5662 -68.2721 5.8955 0.0535 0.0436

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