GENERAL INFO

Title: 000150334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 3 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: -899.202420639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6764 3.5797 0.6018 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1265 -83.7817 -81.8959 -5.0405 0.3348 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -899.202451907 Eh
Zero-point correction 0.224599 Eh
Thermal correction to Energy 0.240016 Eh
Thermal correction to Enthalpy 0.240960 Eh
Thermal correction to Gibbs Free Energy 0.179381 Eh
Sum of electronic and zero-point Energies -898.977853 Eh
Sum of electronic and thermal Energies -898.962436 Eh
Sum of electronic and thermal Enthalpies -898.961492 Eh
Sum of electronic and thermal Free Energies -899.023071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7161 3.5860 0.4274 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8678 -83.1365 -81.8755 -4.7507 0.6070 0.2144

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