GENERAL INFO

Title: 000117979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -937.396551141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5122 -1.1755 -1.0411 3.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5247 -75.7958 -83.9948 1.0444 2.7633 2.3851

JOB |

Energies

Energy Value Units
SCF Done: -937.396565111 Eh
Zero-point correction 0.229876 Eh
Thermal correction to Energy 0.245578 Eh
Thermal correction to Enthalpy 0.246522 Eh
Thermal correction to Gibbs Free Energy 0.182176 Eh
Sum of electronic and zero-point Energies -937.166689 Eh
Sum of electronic and thermal Energies -937.150987 Eh
Sum of electronic and thermal Enthalpies -937.150043 Eh
Sum of electronic and thermal Free Energies -937.214389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5384 0.8051 -1.2784 3.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2180 -76.5875 -83.0239 2.0659 -3.2861 -3.5087

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