GENERAL INFO

Title: 000150333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -820.699933006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9775 3.7043 -0.6266 3.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5222 -69.7852 -69.2840 -1.7561 0.5725 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -820.699915316 Eh
Zero-point correction 0.168588 Eh
Thermal correction to Energy 0.181319 Eh
Thermal correction to Enthalpy 0.182264 Eh
Thermal correction to Gibbs Free Energy 0.127392 Eh
Sum of electronic and zero-point Energies -820.531327 Eh
Sum of electronic and thermal Energies -820.518596 Eh
Sum of electronic and thermal Enthalpies -820.517652 Eh
Sum of electronic and thermal Free Energies -820.572523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9776 -3.7485 0.2513 3.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5053 -69.2190 -69.2616 1.9077 -0.4478 -0.2563

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