GENERAL INFO

Title: 000022147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 1 S 2
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: -1028.09905852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9367 -0.3308 0.6872 2.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0984 -53.1971 -57.6503 2.0047 -0.3366 -4.6580

JOB |

Energies

Energy Value Units
SCF Done: -1028.09908492 Eh
Zero-point correction 0.116655 Eh
Thermal correction to Energy 0.124677 Eh
Thermal correction to Enthalpy 0.125621 Eh
Thermal correction to Gibbs Free Energy 0.083055 Eh
Sum of electronic and zero-point Energies -1027.982430 Eh
Sum of electronic and thermal Energies -1027.974408 Eh
Sum of electronic and thermal Enthalpies -1027.973463 Eh
Sum of electronic and thermal Free Energies -1028.016030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8820 -0.1767 0.8708 2.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3834 -54.8228 -55.8630 2.0363 -1.2810 -5.0556

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