GENERAL INFO

Title: 000027596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -630.108075105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2064 0.0001 -0.1754 0.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4945 -36.3686 -44.5964 0.0141 2.0539 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -630.108067441 Eh
Zero-point correction 0.115947 Eh
Thermal correction to Energy 0.121978 Eh
Thermal correction to Enthalpy 0.122922 Eh
Thermal correction to Gibbs Free Energy 0.086185 Eh
Sum of electronic and zero-point Energies -629.992121 Eh
Sum of electronic and thermal Energies -629.986089 Eh
Sum of electronic and thermal Enthalpies -629.985145 Eh
Sum of electronic and thermal Free Energies -630.021882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 0.0000 -0.1817 0.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5138 -36.3686 -44.4937 0.0004 -1.8462 0.0000

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